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 16:34:18 -32.372503 23.971496 BFGS: 1 16:34:19 -60.073947 21.610423 BFGS: 2 16:34:19 -71.601470 16.697543 BFGS: 3 16:34:20 -80.429066 13.130344 BFGS: 4 16:34:21 -89.013419 10.482729 BFGS: 5 16:34:22 -96.231151 9.775570 BFGS: 6 16:34:22 -100.550656 9.308648 BFGS: 7 16:34:23 -104.009731 9.060068 BFGS: 8 16:34:24 -106.759358 8.973800 BFGS: 9 16:34:25 -108.932188 8.822732 BFGS: 10 16:34:25 -110.985381 8.734373 BFGS: 11 16:34:26 -112.930310 8.670636 BFGS: 12 16:34:27 -114.785672 8.630404 BFGS: 13 16:34:27 -116.563224 8.610351 BFGS: 14 16:34:28 -118.274639 8.607735 BFGS: 15 16:34:29 -119.927556 8.618393 BFGS: 16 16:34:30 -121.538804 8.644146 BFGS: 17 16:34:31 -123.112706 8.681653 BFGS: 18 16:34:32 -124.656005 8.729397 BFGS: 19 16:34:33 -126.169225 8.783821 BFGS: 20 16:34:34 -127.667322 8.848568 BFGS: 21 16:34:35 -129.147252 8.920451 BFGS: 22 16:34:36 -130.611750 8.998801 BFGS: 23 16:34:37 -132.061053 9.082220 BFGS: 24 16:34:37 -133.504170 9.173651 BFGS: 25 16:34:38 -134.940480 9.272623 BFGS: 26 16:34:39 -136.369657 9.379904 BFGS: 27 16:34:41 -137.773339 9.491087 BFGS: 28 16:34:43 -139.090740 9.587065 BFGS: 29 16:34:44 -140.278273 9.654782 BFGS: 30 16:34:45 -141.365255 9.704859 BFGS: 31 16:34:46 -142.381311 9.746896 BFGS: 32 16:34:47 -143.352442 9.794669 BFGS: 33 16:34:48 -144.290001 9.863637 BFGS: 34 16:34:49 -145.212810 9.987503 BFGS: 35 16:34:51 -146.168733 10.234075 BFGS: 36 16:34:52 -147.234384 9.923753 BFGS: 37 16:34:53 -148.082697 9.376855 BFGS: 38 16:34:54 -148.891982 9.233113 BFGS: 39 16:34:55 -149.687246 9.137506 BFGS: 40 16:34:56 -150.479086 9.067773 BFGS: 41 16:34:57 -151.268225 9.017822 BFGS: 42 16:34:58 -152.049916 8.979914 BFGS: 43 16:34:59 -152.818486 8.946328 BFGS: 44 16:35:00 -153.569989 8.912250 BFGS: 45 16:35:02 -154.302559 8.875666 BFGS: 46 16:35:03 -155.015826 8.836180 BFGS: 47 16:35:04 -155.710283 8.794131 BFGS: 48 16:35:04 -156.386858 8.750137 BFGS: 49 16:35:05 -157.046670 8.704883 BFGS: 50 16:35:05 -157.690888 8.659031 BFGS: 51 16:35:06 -158.320665 8.613185 BFGS: 52 16:35:06 -158.937053 8.563836 BFGS: 53 16:35:07 -159.541008 8.520083 BFGS: 54 16:35:08 -160.133580 8.477256 BFGS: 55 16:35:09 -160.715748 8.436040 BFGS: 56 16:35:10 -161.288383 8.396742 BFGS: 57 16:35:10 -161.852290 8.359513 BFGS: 58 16:35:11 -162.408217 8.324394 BFGS: 59 16:35:11 -162.956864 8.291334 BFGS: 60 16:35:12 -163.498881 8.260198 BFGS: 61 16:35:12 -164.034871 8.230778 BFGS: 62 16:35:13 -164.565384 8.202816 BFGS: 63 16:35:13 -165.090920 8.176028 BFGS: 64 16:35:13 -165.611925 8.150125 BFGS: 65 16:35:14 -166.128793 8.124843 BFGS: 66 16:35:15 -166.641869 8.099954 BFGS: 67 16:35:16 -167.151450 8.075285 BFGS: 68 16:35:17 -167.657795 8.050715 BFGS: 69 16:35:18 -168.161123 8.026176 BFGS: 70 16:35:20 -168.661628 8.001650 BFGS: 71 16:35:22 -169.159475 7.977157 BFGS: 72 16:35:23 -169.654817 7.952748 BFGS: 73 16:35:24 -170.147787 7.928501 BFGS: 74 16:35:25 -170.638514 7.904508 BFGS: 75 16:35:25 -171.127119 7.880879 BFGS: 76 16:35:26 -171.613719 7.857733 BFGS: 77 16:35:27 -172.098436 7.835199 BFGS: 78 16:35:28 -172.581389 7.813419 BFGS: 79 16:35:29 -173.062705 7.792544 BFGS: 80 16:35:30 -173.542519 7.772743 BFGS: 81 16:35:31 -174.020973 7.754201 BFGS: 82 16:35:32 -174.498222 7.737126 BFGS: 83 16:35:33 -174.974439 7.721754 BFGS: 84 16:35:34 -175.449810 7.708355 BFGS: 85 16:35:35 -175.924550 7.697242 BFGS: 86 16:35:36 -176.398895 7.688778 BFGS: 87 16:35:37 -176.873118 7.683389 BFGS: 88 16:35:38 -177.347525 7.681569 BFGS: 89 16:35:40 -177.822314 7.683060 BFGS: 90 16:35:41 -178.298166 7.690208 BFGS: 91 16:35:42 -178.775932 7.703502 BFGS: 92 16:35:42 -179.256646 7.724277 BFGS: 93 16:35:43 -179.741228 7.754242 BFGS: 94 16:35:44 -180.231288 7.795660 BFGS: 95 16:35:45 -180.716883 7.627436 BFGS: 96 16:35:46 -181.189048 7.631338 BFGS: 97 16:35:47 -181.663510 7.643428 BFGS: 98 16:35:48 -182.141198 7.664043 BFGS: 99 16:35:49 -182.618242 7.680228 BFGS: 100 16:35:51 -183.102868 7.716668 BFGS: 101 16:35:52 -183.573373 7.720110 BFGS: 102 16:35:52 -184.062574 7.763638 BFGS: 103 16:35:53 -184.544613 7.793936 BFGS: 104 16:35:55 -185.046066 7.859029 BFGS: 105 16:35:57 -185.559439 7.942637 BFGS: 106 16:35:58 -186.088031 8.048596 BFGS: 107 16:35:59 -186.636207 8.179017 BFGS: 108 16:35:59 -187.209990 8.346499 BFGS: 109 16:36:00 -187.818633 8.557202 BFGS: 110 16:36:01 -188.474521 8.821638 BFGS: 111 16:36:02 -189.195071 9.151121 BFGS: 112 16:36:02 -190.003430 9.553717 BFGS: 113 16:36:04 -190.908494 9.993359 BFGS: 114 16:36:05 -191.860749 10.353266 BFGS: 115 16:36:06 -192.904068 10.730557 BFGS: 116 16:36:06 -193.983921 11.052632 BFGS: 117 16:36:07 -195.057551 11.317868 BFGS: 118 16:36:09 -196.068389 11.516399 BFGS: 119 16:36:10 -197.106022 11.734504 BFGS: 120 16:36:12 -198.143662 11.974734 BFGS: 121 16:36:14 -199.264814 12.199684 BFGS: 122 16:36:15 -200.190961 12.376629 BFGS: 123 16:36:16 -201.046791 12.526657 BFGS: 124 16:36:18 -201.799756 12.570197 BFGS: 125 16:36:19 -202.468621 12.588578 BFGS: 126 16:36:20 -203.050343 12.591300 BFGS: 127 16:36:21 -203.598333 12.597645 BFGS: 128 16:36:23 -204.090801 12.608165 BFGS: 129 16:36:24 -204.581002 12.644123 BFGS: 130 16:36:25 -205.047586 12.695757 BFGS: 131 16:36:27 -205.514982 12.749709 BFGS: 132 16:36:28 -205.971352 12.755867 BFGS: 133 16:36:30 -206.415694 12.643405 BFGS: 134 16:36:31 -206.830501 12.384690 BFGS: 135 16:36:33 -207.274796 12.082680 BFGS: 136 16:36:35 -207.748955 11.825736 BFGS: 137 16:36:36 -208.203336 11.623681 BFGS: 138 16:36:37 -208.658978 11.474334 BFGS: 139 16:36:38 -209.112426 11.359508 BFGS: 140 16:36:39 -209.562067 11.265060 BFGS: 141 16:36:41 -210.007688 11.182556 BFGS: 142 16:36:42 -210.449723 11.107409 BFGS: 143 16:36:42 -210.898477 11.039554 BFGS: 144 16:36:43 -211.334031 10.969936 BFGS: 145 16:36:45 -211.770455 10.904881 BFGS: 146 16:36:46 -212.203276 10.841547 BFGS: 147 16:36:47 -212.635308 10.780708 BFGS: 148 16:36:48 -213.066701 10.721682 BFGS: 149 16:36:50 -213.497599 10.663962 BFGS: 150 16:36:51 -213.930102 10.607841 BFGS: 151 16:36:53 -214.371719 10.555263 BFGS: 152 16:36:54 -214.800110 10.495096 BFGS: 153 16:36:56 -215.229134 10.437776 BFGS: 154 16:36:57 -215.662774 10.383894 BFGS: 155 16:36:58 -216.098173 10.329960 BFGS: 156 16:37:00 -216.526677 10.272277 BFGS: 157 16:37:01 -216.955797 10.216630 BFGS: 158 16:37:03 -217.385277 10.162014 BFGS: 159 16:37:04 -217.814961 10.107769 BFGS: 160 16:37:06 -218.244763 10.053562 BFGS: 161 16:37:07 -218.674628 9.999230 BFGS: 162 16:37:09 -219.104516 9.944691 BFGS: 163 16:37:10 -219.534386 9.889900 BFGS: 164 16:37:12 -219.964203 9.834828 BFGS: 165 16:37:13 -220.399294 9.782495 BFGS: 166 16:37:14 -220.828026 9.724112 BFGS: 167 16:37:16 -221.256956 9.666983 BFGS: 168 16:37:17 -221.685857 9.610297 BFGS: 169 16:37:19 -222.114587 9.553604 BFGS: 170 16:37:21 -222.543054 9.496704 BFGS: 171 16:37:23 -222.971189 9.439515 BFGS: 172 16:37:24 -223.398931 9.382010 BFGS: 173 16:37:26 -223.828842 9.325967 BFGS: 174 16:37:27 -224.255179 9.266190 BFGS: 175 16:37:28 -224.681166 9.207145 BFGS: 176 16:37:28 -225.106632 9.148231 BFGS: 177 16:37:28 -225.531470 9.089195 BFGS: 178 16:37:28 -225.955601 9.029944 BFGS: 179 16:37:28 -226.378957 8.970454 BFGS: 180 16:37:29 -226.801477 8.910727 BFGS: 181 16:37:29 -227.223101 8.850776 BFGS: 182 16:37:29 -227.643769 8.790619 BFGS: 183 16:37:30 -228.063422 8.730275 BFGS: 184 16:37:30 -228.482001 8.669764 BFGS: 185 16:37:30 -228.899448 8.609107 BFGS: 186 16:37:30 -229.315704 8.548325 BFGS: 187 16:37:31 -229.730712 8.487441 BFGS: 188 16:37:31 -230.144416 8.426476 BFGS: 189 16:37:32 -230.556759 8.365454 BFGS: 190 16:37:32 -230.967686 8.304397 BFGS: 191 16:37:33 -231.377143 8.243329 BFGS: 192 16:37:34 -231.785077 8.182273 BFGS: 193 16:37:35 -232.191436 8.121254 BFGS: 194 16:37:36 -232.596170 8.060295 BFGS: 195 16:37:37 -232.999230 7.999422 BFGS: 196 16:37:37 -233.400569 7.938658 BFGS: 197 16:37:38 -233.800143 7.878028 BFGS: 198 16:37:39 -234.197906 7.817557 BFGS: 199 16:37:40 -234.593818 7.757270 BFGS: 200 16:37:41 -234.987840 7.697191 BFGS: 201 16:37:41 -235.379935 7.637347 BFGS: 202 16:37:42 -235.770068 7.577762 BFGS: 203 16:37:42 -236.158156 7.388591 BFGS: 204 16:37:42 -236.549645 7.386137 BFGS: 205 16:37:43 -236.935067 7.354358 BFGS: 206 16:37:43 -237.316770 7.309566 BFGS: 207 16:37:44 -237.695675 7.258929 BFGS: 208 16:37:44 -238.072172 7.205749 BFGS: 209 16:37:45 -238.446426 7.151576 BFGS: 210 16:37:45 -238.818500 7.097149 BFGS: 211 16:37:46 -239.188419 7.042835 BFGS: 212 16:37:46 -239.556187 6.988825 BFGS: 213 16:37:46 -239.921804 6.935227 BFGS: 214 16:37:47 -240.285268 6.882114 BFGS: 215 16:37:47 -240.646582 6.829540 BFGS: 216 16:37:47 -241.001143 6.611031 BFGS: 217 16:37:48 -241.354563 6.556190 BFGS: 218 16:37:48 -241.703500 6.503561 BFGS: 219 16:37:49 -242.049014 6.449999 BFGS: 220 16:37:50 -242.391506 6.395702 BFGS: 221 16:37:50 -242.731191 6.341340 BFGS: 222 16:37:51 -243.068206 6.287465 BFGS: 223 16:37:52 -243.402649 6.234455 BFGS: 224 16:37:52 -243.734599 6.182574 BFGS: 225 16:37:52 -244.064132 6.132024 BFGS: 226 16:37:53 -244.391324 6.082988 BFGS: 227 16:37:53 -244.716262 6.035649 BFGS: 228 16:37:53 -245.039041 5.990199 BFGS: 229 16:37:54 -245.359770 5.946839 BFGS: 230 16:37:54 -245.678501 5.903317 BFGS: 231 16:37:55 -245.991449 5.860316 BFGS: 232 16:37:55 -246.306419 5.824167 BFGS: 233 16:37:55 -246.619889 5.790644 BFGS: 234 16:37:56 -246.931988 5.759179 BFGS: 235 16:37:57 -247.237875 5.725765 BFGS: 236 16:37:57 -247.547698 5.697881 BFGS: 237 16:37:57 -247.848183 5.658001 BFGS: 238 16:37:58 -248.137067 5.602129 BFGS: 239 16:37:59 -248.439965 5.545695 BFGS: 240 16:38:00 -248.739004 5.467331 BFGS: 241 16:38:01 -249.026863 5.353855 BFGS: 242 16:38:01 -249.301264 5.198250 BFGS: 243 16:38:01 -249.577530 5.009730 BFGS: 244 16:38:02 -249.843205 4.785461 BFGS: 245 16:38:02 -250.102559 4.534976 BFGS: 246 16:38:03 -250.338914 4.266001 BFGS: 247 16:38:05 -250.572945 4.005835 BFGS: 248 16:38:05 -250.791082 3.751888 BFGS: 249 16:38:06 -250.976794 3.498360 BFGS: 250 16:38:07 -251.178839 3.273636 BFGS: 251 16:38:07 -251.367333 3.062488 BFGS: 252 16:38:08 -251.543515 2.865000 BFGS: 253 16:38:09 -251.705083 2.678339 BFGS: 254 16:38:10 -251.819926 2.486570 BFGS: 255 16:38:11 -251.952900 2.319525 BFGS: 256 16:38:11 -252.072611 2.162711 BFGS: 257 16:38:12 -252.179970 2.083039 BFGS: 258 16:38:13 -252.276060 2.228330 BFGS: 259 16:38:14 -252.325060 2.396169 BFGS: 260 16:38:14 -252.401383 2.524111 BFGS: 261 16:38:15 -252.470042 2.640589 BFGS: 262 16:38:16 -252.520714 2.756402 BFGS: 263 16:38:17 -252.577394 2.852869 BFGS: 264 16:38:18 -252.629842 2.938463 BFGS: 265 16:38:18 -252.679040 3.013110 BFGS: 266 16:38:19 -252.725864 3.076604 BFGS: 267 16:38:21 -252.771087 3.128915 BFGS: 268 16:38:22 -252.815356 3.170347 BFGS: 269 16:38:23 -252.859197 3.201606 BFGS: 270 16:38:24 -252.902998 3.223791 BFGS: 271 16:38:25 -252.947024 3.238308 BFGS: 272 16:38:25 -252.991418 3.246711 BFGS: 273 16:38:25 -253.035599 3.252042 BFGS: 274 16:38:26 -253.080788 3.251995 BFGS: 275 16:38:27 -253.125388 3.133169 BFGS: 276 16:38:28 -253.172389 3.149951 BFGS: 277 16:38:29 -253.219155 3.159151 BFGS: 278 16:38:30 -253.265424 3.164224 BFGS: 279 16:38:31 -253.309543 3.169509 BFGS: 280 16:38:32 -253.354705 3.170837 BFGS: 281 16:38:33 -253.398981 3.171506 BFGS: 282 16:38:34 -253.442240 3.171708 BFGS: 283 16:38:35 -253.484371 3.171445 BFGS: 284 16:38:36 -253.525293 3.170593 BFGS: 285 16:38:37 -253.564947 3.168937 BFGS: 286 16:38:39 -253.603304 3.166199 BFGS: 287 16:38:40 -253.640358 3.162056 BFGS: 288 16:38:41 -253.676135 3.156160 BFGS: 289 16:38:42 -253.710683 3.148160 BFGS: 290 16:38:43 -253.744079 3.137726 BFGS: 291 16:38:44 -253.776429 3.124590 BFGS: 292 16:38:45 -253.802654 3.114443 BFGS: 293 16:38:46 -253.833285 3.095711 BFGS: 294 16:38:46 -253.863279 3.074260 BFGS: 295 16:38:46 -253.892803 3.050406 BFGS: 296 16:38:47 -253.922018 3.024649 BFGS: 297 16:38:47 -253.951063 2.997623 BFGS: 298 16:38:48 -253.980054 2.970028 BFGS: 299 16:38:49 -254.009076 2.942561 BFGS: 300 16:38:49 -254.024844 2.927957 BFGS: 301 16:38:50 -254.039252 2.915551 BFGS: 302 16:38:51 -254.068458 2.891706 BFGS: 303 16:38:52 -254.097596 2.967009 BFGS: 304 16:38:54 -254.123170 2.950112 BFGS: 305 16:38:55 -254.148776 2.934455 BFGS: 306 16:38:55 -254.174479 2.920399 BFGS: 307 16:38:56 -254.200023 2.909609 BFGS: 308 16:38:56 -254.224291 3.040850 BFGS: 309 16:38:57 -254.248784 3.036031 BFGS: 310 16:38:57 -254.272878 3.030959 BFGS: 311 16:38:57 -254.296705 3.026369 BFGS: 312 16:38:58 -254.320347 3.022420 BFGS: 313 16:38:58 -254.339743 3.037611 BFGS: 314 16:38:58 -254.363787 3.031687 BFGS: 315 16:38:59 -254.388004 3.026715 BFGS: 316 16:38:59 -254.399841 3.030347 BFGS: 317 16:38:59 -254.424522 3.027204 BFGS: 318 16:39:00 -254.407950 3.048566 BFGS: 319 16:39:00 -254.433033 3.046842 BFGS: 320 16:39:01 -254.445917 3.052295 BFGS: 321 16:39:01 -254.471085 3.051761 BFGS: 322 16:39:01 -254.496209 3.051703 BFGS: 323 16:39:02 -254.521244 3.052045 BFGS: 324 16:39:03 -254.546148 3.052718 BFGS: 325 16:39:04 -254.570887 3.053662 BFGS: 326 16:39:05 -254.595429 3.054825 BFGS: 327 16:39:06 -254.619746 3.056157 BFGS: 328 16:39:08 -254.643812 3.057615 BFGS: 329 16:39:09 -254.667604 3.059158 BFGS: 330 16:39:10 -254.691099 3.060749 BFGS: 331 16:39:12 -254.714279 3.062352 BFGS: 332 16:39:13 -254.737127 3.063930 BFGS: 333 16:39:15 -254.759626 3.065450 BFGS: 334 16:39:16 -254.781765 3.066874 BFGS: 335 16:39:18 -254.803536 3.068165 BFGS: 336 16:39:20 -254.824933 3.069283 BFGS: 337 16:39:21 -254.850643 3.069205 BFGS: 338 16:39:23 -254.871403 3.069830 BFGS: 339 16:39:25 -254.891536 3.070355 BFGS: 340 16:39:27 -254.932280 3.066090 BFGS: 341 16:39:28 -254.953008 3.065261 BFGS: 342 16:39:29 -254.977565 3.062947 BFGS: 343 16:39:31 -254.998661 3.060314 BFGS: 344 16:39:32 -255.020390 3.056144 BFGS: 345 16:39:33 -255.043687 3.049255 BFGS: 346 16:39:34 -255.064875 3.024348 BFGS: 347 16:39:34 -255.087645 3.011437 BFGS: 348 16:39:34 -255.139149 2.979210 BFGS: 349 16:39:34 -255.161933 2.968017 BFGS: 350 16:39:34 -255.181570 2.961062 BFGS: 351 16:39:34 -255.200011 2.955685 BFGS: 352 16:39:34 -255.217770 2.950865 BFGS: 353 16:39:34 -255.235101 2.946079 BFGS: 354 16:39:34 -255.252202 2.941015 BFGS: 355 16:39:34 -255.269273 2.935455 BFGS: 356 16:39:34 -255.286548 2.929208 BFGS: 357 16:39:35 -255.304315 2.922060 BFGS: 358 16:39:35 -255.322958 2.913725 BFGS: 359 16:39:35 -255.343039 2.903749 BFGS: 360 16:39:35 -255.365476 2.891312 BFGS: 361 16:39:35 -255.392041 2.874593 BFGS: 362 16:39:35 -255.424878 2.848535 BFGS: 363 16:39:35 -255.468858 2.802332 BFGS: 364 16:39:35 -255.496410 2.780514 BFGS: 365 16:39:35 -255.504576 2.774168 BFGS: 366 16:39:36 -255.520077 2.769521 BFGS: 367 16:39:36 -255.534209 2.766169 BFGS: 368 16:39:37 -255.548056 2.763169 BFGS: 369 16:39:37 -255.560042 2.760993 BFGS: 370 16:39:38 -255.571187 2.758845 BFGS: 371 16:39:38 -255.584924 2.756092 BFGS: 372 16:39:39 -255.594427 2.754257 BFGS: 373 16:39:39 -255.603294 2.752117 BFGS: 374 16:39:40 -255.611563 2.749705 BFGS: 375 16:39:40 -255.613463 2.747947 BFGS: 376 16:39:41 -255.620559 2.745523 BFGS: 377 16:39:41 -255.627357 2.742644 BFGS: 378 16:39:42 -255.633496 2.739451 BFGS: 379 16:39:42 -255.639201 2.735894 BFGS: 380 16:39:42 -255.644691 2.731935 BFGS: 381 16:39:43 -255.649591 2.727673 BFGS: 382 16:39:44 -255.654121 2.723005 BFGS: 383 16:39:45 -255.658300 2.717900 BFGS: 384 16:39:45 -255.625176 2.718086 BFGS: 385 16:39:46 -255.628690 2.715185 BFGS: 386 16:39:47 -255.631983 2.711185 BFGS: 387 16:39:48 -255.634917 2.705950 BFGS: 388 16:39:49 -255.637668 2.698879 BFGS: 389 16:39:50 -255.640988 2.687908 BFGS: 390 16:39:51 -255.643072 2.680621 BFGS: 391 16:39:52 -255.645535 2.671948 BFGS: 392 16:39:53 -255.647357 2.670359 BFGS: 393 16:39:55 -255.648681 2.672696 BFGS: 394 16:39:56 -255.649682 2.677481 BFGS: 395 16:39:58 -255.650667 2.683357 BFGS: 396 16:39:59 -255.651607 2.687795 BFGS: 397 16:40:00 -255.652639 2.689168 BFGS: 398 16:40:02 -255.653309 2.685077 BFGS: 399 16:40:03 -255.653705 2.677969 BFGS: 400 16:40:03 -255.654084 2.670065 BFGS: 401 16:40:04 -255.654257 2.663400 BFGS: 402 16:40:04 -255.654361 2.658857 BFGS: 403 16:40:04 -255.654411 2.657026 BFGS: 404 16:40:05 -255.654436 2.656236 BFGS: 405 16:40:05 -255.654446 2.656172 BFGS: 406 16:40:06 -255.654452 2.656242 BFGS: 407 16:40:07 -255.654453 2.656272 BFGS: 408 16:40:08 -255.654457 2.656372 BFGS: 409 16:40:09 -255.654463 2.656381 BFGS: 410 16:40:10 -255.654482 2.656312 BFGS: 411 16:40:11 -255.654527 2.656134 BFGS: 412 16:40:12 -255.654648 2.655768 BFGS: 413 16:40:13 -255.654959 2.655139 BFGS: 414 16:40:13 -255.655780 2.654110 BFGS: 415 16:40:15 -255.657924 2.652542 BFGS: 416 16:40:15 -255.663542 2.650353 BFGS: 417 16:40:16 -255.678258 2.647873 BFGS: 418 16:40:16 -255.709323 2.645677 BFGS: 419 16:40:16 -255.810188 2.645153 BFGS: 420 16:40:16 -255.871661 2.642756 BFGS: 421 16:40:17 -255.993250 2.648251 BFGS: 422 16:40:17 -256.197202 2.660390 BFGS: 423 16:40:17 -256.420508 2.670832 BFGS: 424 16:40:18 -256.646290 2.676037 BFGS: 425 16:40:19 -256.877632 2.674525 BFGS: 426 16:40:20 -257.105359 2.667523 BFGS: 427 16:40:21 -257.335953 2.589940 BFGS: 428 16:40:23 -257.556566 2.574262 BFGS: 429 16:40:24 -257.777727 2.561862 BFGS: 430 16:40:24 -258.013739 2.544293 BFGS: 431 16:40:26 -258.277411 2.516619 BFGS: 432 16:40:27 -258.520676 2.501693 BFGS: 433 16:40:28 -258.744653 2.527800 BFGS: 434 16:40:29 -258.969259 2.551013 BFGS: 435 16:40:31 -259.194753 2.568488 BFGS: 436 16:40:32 -259.421766 2.582269 BFGS: 437 16:40:33 -259.648078 2.593452 BFGS: 438 16:40:34 -259.873002 2.601990 BFGS: 439 16:40:35 -260.138919 2.641859 BFGS: 440 16:40:37 -260.399583 2.673101 BFGS: 441 16:40:38 -260.634789 2.690828 BFGS: 442 16:40:38 -260.879396 2.720327 BFGS: 443 16:40:40 -261.140355 2.767225 BFGS: 444 16:40:41 -261.396829 2.912747 BFGS: 445 16:40:42 -261.634034 3.024030 BFGS: 446 16:40:44 -261.911935 3.157600 BFGS: 447 16:40:45 -262.192430 3.347983 BFGS: 448 16:40:46 -262.447482 3.606884 BFGS: 449 16:40:48 -262.711908 3.712680 BFGS: 450 16:40:49 -263.106245 3.634458 BFGS: 451 16:40:51 -263.867354 2.704361 BFGS: 452 16:40:53 -264.335603 1.929926 BFGS: 453 16:40:54 -264.597090 1.175994 BFGS: 454 16:40:56 -264.728682 1.007194 BFGS: 455 16:40:57 -264.796972 1.016943 BFGS: 456 16:40:58 -264.840908 1.008637 BFGS: 457 16:40:59 -264.866088 1.046421 BFGS: 458 16:41:00 -264.912010 0.973229 BFGS: 459 16:41:02 -264.934896 0.855721 BFGS: 460 16:41:03 -264.955511 0.790607 BFGS: 461 16:41:04 -264.932995 2.919147 BFGS: 462 16:41:05 -264.971070 0.903611 BFGS: 463 16:41:05 -264.977819 0.757771 BFGS: 464 16:41:05 -264.980391 0.724081 BFGS: 465 16:41:06 -264.982292 0.748484 BFGS: 466 16:41:06 -264.989645 0.854832 BFGS: 467 16:41:06 -264.991234 0.880828 BFGS: 468 16:41:07 -264.991506 0.871567 BFGS: 469 16:41:08 -264.991536 0.863855 BFGS: 470 16:41:09 -264.991559 0.859521 BFGS: 471 16:41:10 -264.991634 0.850462 BFGS: 472 16:41:11 -264.991803 0.838347 BFGS: 473 16:41:12 -264.992274 0.817751 BFGS: 474 16:41:14 -264.993486 0.785062 BFGS: 475 16:41:15 -264.996698 0.731075 BFGS: 476 16:41:16 -265.005090 0.693161 BFGS: 477 16:41:18 -265.026967 1.075150 BFGS: 478 16:41:19 -265.053639 1.299755 BFGS: 479 16:41:20 -265.083747 1.435820 BFGS: 480 16:41:22 -265.116395 1.525804 BFGS: 481 16:41:23 -265.150844 1.587055 BFGS: 482 16:41:24 -265.186574 1.628316 BFGS: 483 16:41:25 -265.223210 1.654692 BFGS: 484 16:41:26 -265.260464 1.669498 BFGS: 485 16:41:27 -265.298101 1.675060 BFGS: 486 16:41:29 -265.335925 1.673115 BFGS: 487 16:41:30 -265.373771 1.665012 BFGS: 488 16:41:31 -265.411494 1.651831 BFGS: 489 16:41:32 -265.448972 1.634452 BFGS: 490 16:41:33 -265.486099 1.613598 BFGS: 491 16:41:34 -265.522786 1.589867 BFGS: 492 16:41:35 -265.558945 1.563770 BFGS: 493 16:41:36 -265.594490 1.533648 BFGS: 494 16:41:37 -265.629429 1.503935 BFGS: 495 16:41:38 -265.663680 1.472538 BFGS: 496 16:41:40 -265.697220 1.440155 BFGS: 497 16:41:41 -265.730022 1.406886 BFGS: 498 16:41:42 -265.762063 1.372902 BFGS: 499 16:41:43 -265.793328 1.338318 BFGS: 500 16:41:44 -265.823801 1.303237 BFGS: 501 16:41:45 -265.853472 1.267737 BFGS: 502 16:41:46 -265.882332 1.231881 BFGS: 503 16:41:47 -265.910373 1.195717 BFGS: 504 16:41:48 -265.937587 1.159272 BFGS: 505 16:41:48 -265.963970 1.122552 BFGS: 506 16:41:49 -265.989512 1.085513 BFGS: 507 16:41:50 -266.014200 1.047990 BFGS: 508 16:41:51 -266.036105 1.017606 BFGS: 509 16:41:52 -266.058519 0.904893 BFGS: 510 16:41:53 -266.078930 0.829641 BFGS: 511 16:41:54 -266.097508 0.763418 BFGS: 512 16:41:55 -266.114619 0.701706 BFGS: 513 16:41:56 -266.130476 0.643750 BFGS: 514 16:41:57 -266.145236 0.589066 BFGS: 515 16:41:58 -266.159013 0.537315 BFGS: 516 16:41:58 -266.171888 0.488226 BFGS: 517 16:42:00 -266.183921 0.441572 BFGS: 518 16:42:01 -266.195155 0.397168 BFGS: 519 16:42:02 -266.205620 0.354859 BFGS: 520 16:42:03 -266.215337 0.314516 BFGS: 521 16:42:04 -266.224321 0.276033 BFGS: 522 16:42:05 -266.232581 0.239325 BFGS: 523 16:42:05 -266.240119 0.218277 BFGS: 524 16:42:06 -266.246937 0.200078 BFGS: 525 16:42:06 -266.253032 0.180875 BFGS: 526 16:42:07 -266.258401 0.160702 BFGS: 527 16:42:07 -266.263037 0.139582 BFGS: 528 16:42:08 -266.266933 0.117522 BFGS: 529 16:42:08 -266.270079 0.094508 BFGS: 530 16:42:09 -266.272464 0.070488 BFGS: 531 16:42:09 -266.274077 0.045335 BFGS: 532 16:42:09 -266.274899 0.033407 BFGS: 533 16:42:10 -266.275020 0.028511 BFGS: 534 16:42:11 -266.275045 0.022959 BFGS: 535 16:42:12 -266.275087 0.003016 BFGS: 536 16:42:13 -266.275090 0.000212 BFGS: 537 16:42:14 -266.275090 0.000332 BFGS: 538 16:42:15 -266.275090 0.000225 BFGS: 539 16:42:17 -266.275090 0.000102 BFGS: 540 16:42:18 -266.275090 0.000034 BFGS: 541 16:42:19 -266.275090 0.000009 BFGS: 542 16:42:20 -266.275090 0.000002 BFGS: 543 16:42:20 -266.275090 0.000000 BFGS: 544 16:42:21 -266.275090 0.000000 Minimization converged after 544 steps. Maximum force component: 6.742481677764059e-09 eV/Angstrom Maximum stress component: 3.747928470901709e-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 = [[9.86426833e-32 1.14743107e-31 0.00000000e+00] [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([[5.296133632651904, -1.0516769824272898e-18, 3.7431116040404115e-17], [-2.648066816325952, 4.5865862677136615, 8.090700844050398e-17], [4.186032749416524e-17, 1.0177137715728613e-15, 18.139598624843984]]) forces = [[ 2.34822939e-46 5.70904609e-45 1.01757299e-28] [-1.17411470e-46 -2.85452305e-45 -5.08786496e-29] [ 2.34822939e-46 5.70904609e-45 1.01757299e-28] [ 1.07486659e-09 -6.20574517e-10 -8.09391086e-10] [ 1.47621958e-25 1.24114903e-09 -8.09391086e-10] [-1.07486659e-09 -6.20574517e-10 -8.09391086e-10] [-1.07486659e-09 6.20574517e-10 8.09391086e-10] [ 1.07486659e-09 6.20574517e-10 8.09391086e-10] [ 9.26774642e-26 -1.24114903e-09 8.09391086e-10] [ 1.07486659e-09 -6.20574517e-10 -8.09391086e-10] [ 4.42243815e-26 1.24114903e-09 -8.09391086e-10] [-1.07486659e-09 -6.20574517e-10 -8.09391086e-10] [-1.07486659e-09 6.20574517e-10 8.09391086e-10] [ 1.07486659e-09 6.20574517e-10 8.09391086e-10] [-1.47621958e-25 -1.24114903e-09 8.09391086e-10] [ 1.07486659e-09 -6.20574517e-10 -8.09391086e-10] [-9.26774642e-26 1.24114903e-09 -8.09391086e-10] [-1.07486659e-09 -6.20574517e-10 -8.09391086e-10] [-1.07486659e-09 6.20574517e-10 8.09391086e-10] [ 1.07486659e-09 6.20574517e-10 8.09391086e-10] [-4.42243815e-26 -1.24114903e-09 8.09391086e-10] [-2.88312958e-09 1.66457564e-09 -4.04245643e-10] [ 9.73836091e-26 -3.32915128e-09 -4.04245643e-10] [ 2.88312958e-09 1.66457564e-09 -4.04245643e-10] [ 2.88312958e-09 -1.66457564e-09 4.04245643e-10] [-2.88312958e-09 -1.66457564e-09 4.04245643e-10] [-5.05204377e-25 3.32915128e-09 4.04245643e-10] [-2.88312958e-09 1.66457564e-09 -4.04245643e-10] [ 3.71187301e-25 -3.32915128e-09 -4.04245643e-10] [ 2.88312958e-09 1.66457564e-09 -4.04245643e-10] [ 2.88312958e-09 -1.66457564e-09 4.04245643e-10] [-2.88312958e-09 -1.66457564e-09 4.04245643e-10] [-9.73836091e-26 3.32915128e-09 4.04245643e-10] [-2.88312958e-09 1.66457564e-09 -4.04245643e-10] [-1.82189621e-25 -3.32915128e-09 -4.04245643e-10] [ 2.88312958e-09 1.66457564e-09 -4.04245643e-10] [ 2.88312958e-09 -1.66457564e-09 4.04245643e-10] [-2.88312958e-09 -1.66457564e-09 4.04245643e-10] [ 4.55993312e-25 3.32915128e-09 4.04245643e-10] [-1.55000481e-26 -3.78283809e-25 -6.74248168e-09] [ 1.55297577e-26 3.78335267e-25 6.74248168e-09] [-1.55297577e-26 -3.78283809e-25 -6.74248168e-09] [ 1.55297577e-26 3.78335267e-25 6.74248168e-09] [-1.55000481e-26 -3.78283809e-25 -6.74248168e-09] [ 1.55297577e-26 3.78335267e-25 6.74248168e-09]] stress = [-3.74792847e-10 -3.74792847e-10 -1.81095589e-10 2.51593323e-26 2.21359762e-27 4.06736082e-28] energy per atom = -5.885318439249464 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0