element(s): ['B', 'N'] AFLOW prototype label: AB_mC16_8_4a_4a Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.103', '0.19170419', '0.335427', '89.3428', '0.99992306', '0.00078696576', '0.19996927', '0.57308228', '0.8657208', '0.61946441', '0.53158946', '0.50119416', '0.98074911', '0.6564571', '0.50589514', '0.15643052', '0.64689774', '0.55682484', '0.31235543', '0.60735972'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'B', 'B', 'N', 'N', 'N', 'N'] representative atom coordinates = [[7.6940000e-05 0.0000000e+00 9.9921303e-01] [8.0003073e-01 0.0000000e+00 4.2691772e-01] [1.3427920e-01 0.0000000e+00 3.8053559e-01] [4.6841054e-01 0.0000000e+00 4.9880584e-01] [1.9250890e-02 0.0000000e+00 3.4354290e-01] [4.9410486e-01 0.0000000e+00 8.4356948e-01] [3.5310226e-01 0.0000000e+00 4.4317516e-01] [6.8764457e-01 0.0000000e+00 3.9264028e-01]] spacegroup = 8 cell = [[13.103, 0, 0], [0, 2.5119, 0], [0.050412026974429, 0, 4.3948108761966]] ========================================= Step Time Energy fmax BFGS: 0 12:22:12 -162.222429 48.553974 BFGS: 1 12:22:12 -173.361706 23.452163 BFGS: 2 12:22:12 -179.114470 15.131516 BFGS: 3 12:22:12 -180.755053 15.643330 BFGS: 4 12:22:12 -182.631455 9.939858 BFGS: 5 12:22:12 -183.299859 10.644512 BFGS: 6 12:22:12 -184.005659 9.792608 BFGS: 7 12:22:12 -184.759152 8.266814 BFGS: 8 12:22:12 -185.445343 8.248403 BFGS: 9 12:22:12 -186.150902 8.499397 BFGS: 10 12:22:12 -186.953417 9.026854 BFGS: 11 12:22:12 -187.736859 9.440483 BFGS: 12 12:22:12 -188.534881 9.850336 BFGS: 13 12:22:12 -189.407532 10.339087 BFGS: 14 12:22:12 -190.367516 10.993632 BFGS: 15 12:22:12 -191.411422 12.347854 BFGS: 16 12:22:12 -192.522735 14.370478 BFGS: 17 12:22:12 -193.618701 16.308802 BFGS: 18 12:22:12 -194.697890 18.140499 BFGS: 19 12:22:12 -195.768534 19.857399 BFGS: 20 12:22:12 -196.833905 21.459289 BFGS: 21 12:22:12 -197.898267 22.959812 BFGS: 22 12:22:12 -198.963969 24.300714 BFGS: 23 12:22:12 -200.024877 25.496975 BFGS: 24 12:22:12 -201.074165 26.497461 BFGS: 25 12:22:12 -202.094026 27.276927 BFGS: 26 12:22:12 -203.053722 27.834832 BFGS: 27 12:22:12 -203.926102 28.194767 BFGS: 28 12:22:13 -204.738655 28.435821 BFGS: 29 12:22:13 -205.547847 28.619540 BFGS: 30 12:22:13 -206.382682 28.765098 BFGS: 31 12:22:13 -207.244442 28.874707 BFGS: 32 12:22:13 -208.122476 28.949593 BFGS: 33 12:22:13 -209.007270 28.995331 BFGS: 34 12:22:13 -209.853137 29.002487 BFGS: 35 12:22:13 -210.618819 29.045318 BFGS: 36 12:22:13 -211.382587 29.091198 BFGS: 37 12:22:13 -212.173304 29.098984 BFGS: 38 12:22:13 -212.986737 29.071721 BFGS: 39 12:22:13 -213.818554 29.008764 BFGS: 40 12:22:13 -214.663136 28.936546 BFGS: 41 12:22:13 -215.517781 28.847367 BFGS: 42 12:22:13 -216.380021 28.747163 BFGS: 43 12:22:13 -217.247754 28.638717 BFGS: 44 12:22:13 -218.119839 28.519995 BFGS: 45 12:22:13 -218.995785 28.394379 BFGS: 46 12:22:13 -219.875265 28.259430 BFGS: 47 12:22:13 -220.757625 28.117051 BFGS: 48 12:22:13 -221.642053 27.966284 BFGS: 49 12:22:13 -222.526816 27.810874 BFGS: 50 12:22:13 -223.416362 27.647607 BFGS: 51 12:22:13 -224.309098 27.472204 BFGS: 52 12:22:13 -225.205907 27.291587 BFGS: 53 12:22:13 -226.106447 27.092372 BFGS: 54 12:22:13 -227.010803 26.899558 BFGS: 55 12:22:13 -227.918162 26.693304 BFGS: 56 12:22:13 -228.829910 26.482496 BFGS: 57 12:22:13 -229.741995 26.268772 BFGS: 58 12:22:13 -230.658244 26.069975 BFGS: 59 12:22:13 -231.575805 25.849340 BFGS: 60 12:22:13 -232.495958 25.647480 BFGS: 61 12:22:13 -233.416461 25.427275 BFGS: 62 12:22:14 -234.339094 25.241964 BFGS: 63 12:22:14 -235.260615 25.032035 BFGS: 64 12:22:14 -236.186347 24.866956 BFGS: 65 12:22:14 -237.109860 24.662256 BFGS: 66 12:22:14 -238.036997 24.514126 BFGS: 67 12:22:14 -238.960822 24.335240 BFGS: 68 12:22:14 -239.885912 24.194355 BFGS: 69 12:22:14 -240.809476 24.043225 BFGS: 70 12:22:14 -241.732676 23.896797 BFGS: 71 12:22:14 -242.655909 23.745228 BFGS: 72 12:22:14 -243.578338 23.589910 BFGS: 73 12:22:14 -244.500151 23.449721 BFGS: 74 12:22:14 -245.423429 23.300851 BFGS: 75 12:22:14 -246.347321 23.145291 BFGS: 76 12:22:14 -247.276445 22.996239 BFGS: 77 12:22:14 -248.206753 22.847208 BFGS: 78 12:22:14 -249.141350 22.704904 BFGS: 79 12:22:14 -250.084231 22.574785 BFGS: 80 12:22:14 -251.034755 22.454028 BFGS: 81 12:22:14 -251.994613 22.344507 BFGS: 82 12:22:14 -252.964542 22.253557 BFGS: 83 12:22:14 -253.944280 22.182809 BFGS: 84 12:22:14 -254.930479 22.181414 BFGS: 85 12:22:14 -255.921295 22.226493 BFGS: 86 12:22:14 -256.903752 22.274750 BFGS: 87 12:22:14 -257.869218 22.390203 BFGS: 88 12:22:14 -258.831289 22.488649 BFGS: 89 12:22:14 -259.792245 22.599836 BFGS: 90 12:22:14 -260.756688 22.683859 BFGS: 91 12:22:14 -261.724558 22.783673 BFGS: 92 12:22:14 -262.703843 22.857222 BFGS: 93 12:22:14 -263.699686 22.999300 BFGS: 94 12:22:14 -264.717016 23.136888 BFGS: 95 12:22:14 -265.764342 23.285609 BFGS: 96 12:22:15 -266.847141 23.417325 BFGS: 97 12:22:15 -267.974510 23.579213 BFGS: 98 12:22:15 -269.154096 23.719002 BFGS: 99 12:22:15 -270.389983 23.878048 BFGS: 100 12:22:15 -271.659050 24.032774 BFGS: 101 12:22:15 -272.988011 24.180514 BFGS: 102 12:22:15 -274.363469 24.308541 BFGS: 103 12:22:15 -275.766339 24.428287 BFGS: 104 12:22:15 -277.265890 24.559363 BFGS: 105 12:22:15 -278.816162 24.598450 BFGS: 106 12:22:15 -280.476840 24.585204 BFGS: 107 12:22:15 -282.333207 24.473141 BFGS: 108 12:22:15 -284.443479 24.783640 BFGS: 109 12:22:15 -286.857130 25.291241 BFGS: 110 12:22:15 -289.569370 25.447654 BFGS: 111 12:22:15 -292.476415 25.208489 BFGS: 112 12:22:15 -295.155186 25.008406 BFGS: 113 12:22:15 -297.540444 25.148478 BFGS: 114 12:22:15 -299.921871 24.758917 BFGS: 115 12:22:15 -303.046442 24.621879 BFGS: 116 12:22:15 -305.287527 24.310204 BFGS: 117 12:22:15 -308.014631 23.744138 BFGS: 118 12:22:15 -310.210308 23.619673 BFGS: 119 12:22:15 -312.575445 23.405298 BFGS: 120 12:22:15 -314.950987 23.161468 BFGS: 121 12:22:15 -317.356927 22.876360 BFGS: 122 12:22:15 -319.825189 22.460993 BFGS: 123 12:22:15 -322.356232 22.282040 BFGS: 124 12:22:15 -324.629308 23.041200 BFGS: 125 12:22:15 -326.425887 25.590036 BFGS: 126 12:22:15 -327.927595 25.512642 BFGS: 127 12:22:16 -329.359015 27.541640 BFGS: 128 12:22:16 -330.762440 28.645158 BFGS: 129 12:22:16 -332.162597 29.763504 BFGS: 130 12:22:16 -333.561186 30.948369 BFGS: 131 12:22:16 -334.962958 32.186872 BFGS: 132 12:22:16 -336.364901 33.339865 BFGS: 133 12:22:16 -337.767019 34.521705 BFGS: 134 12:22:16 -339.159878 35.693305 BFGS: 135 12:22:16 -340.522954 36.867910 BFGS: 136 12:22:16 -341.860373 37.594217 BFGS: 137 12:22:16 -343.224681 38.225842 BFGS: 138 12:22:16 -344.602211 38.990378 BFGS: 139 12:22:16 -345.987548 39.878918 BFGS: 140 12:22:16 -347.286341 40.465497 BFGS: 141 12:22:16 -348.514567 41.440236 BFGS: 142 12:22:16 -349.691654 42.348413 BFGS: 143 12:22:16 -350.843184 43.532647 BFGS: 144 12:22:16 -351.969203 44.163717 BFGS: 145 12:22:16 -353.084565 45.077486 BFGS: 146 12:22:16 -354.184819 45.745060 BFGS: 147 12:22:16 -355.272236 46.417214 BFGS: 148 12:22:16 -356.346712 47.074895 BFGS: 149 12:22:16 -357.412294 47.661267 BFGS: 150 12:22:16 -358.480823 48.246421 BFGS: 151 12:22:16 -359.564121 48.858282 BFGS: 152 12:22:16 -360.677165 49.504998 BFGS: 153 12:22:17 -361.827025 50.185830 BFGS: 154 12:22:17 -363.016195 50.858172 BFGS: 155 12:22:17 -364.231334 51.609294 BFGS: 156 12:22:17 -365.476526 52.309925 BFGS: 157 12:22:17 -366.613979 52.538109 BFGS: 158 12:22:17 -367.775751 53.610626 BFGS: 159 12:22:17 -368.934013 54.996583 BFGS: 160 12:22:17 -370.092234 56.404339 BFGS: 161 12:22:17 -371.216696 57.814014 BFGS: 162 12:22:17 -372.363166 59.294199 BFGS: 163 12:22:17 -373.491777 60.742929 BFGS: 164 12:22:17 -374.632819 62.249184 BFGS: 165 12:22:17 -375.762599 63.748445 BFGS: 166 12:22:17 -376.902172 65.294778 BFGS: 167 12:22:17 -378.033106 66.850443 BFGS: 168 12:22:17 -379.175751 68.428500 BFGS: 169 12:22:17 -380.329964 70.029569 BFGS: 170 12:22:17 -381.505033 71.646035 BFGS: 171 12:22:17 -382.677216 73.282945 BFGS: 172 12:22:17 -383.888659 74.944128 BFGS: 173 12:22:17 -385.119048 76.615252 BFGS: 174 12:22:17 -386.397275 78.286641 BFGS: 175 12:22:17 -387.701863 80.007297 BFGS: 176 12:22:17 -389.058150 81.721945 BFGS: 177 12:22:18 -390.460658 83.453299 BFGS: 178 12:22:18 -391.939806 85.170357 BFGS: 179 12:22:18 -393.361316 86.708525 BFGS: 180 12:22:18 -394.709329 87.995503 BFGS: 181 12:22:18 -396.004289 89.105278 BFGS: 182 12:22:18 -397.222577 89.900989 BFGS: 183 12:22:18 -398.391155 90.502243 BFGS: 184 12:22:18 -399.502143 90.809909 BFGS: 185 12:22:18 -400.573313 90.920669 BFGS: 186 12:22:18 -401.605747 90.749231 BFGS: 187 12:22:18 -402.616132 90.406523 BFGS: 188 12:22:18 -403.607050 89.794561 BFGS: 189 12:22:18 -404.589565 89.042507 BFGS: 190 12:22:18 -405.566751 88.046579 BFGS: 191 12:22:18 -406.544675 86.900993 BFGS: 192 12:22:18 -407.523522 85.530790 BFGS: 193 12:22:18 -408.505045 83.994363 BFGS: 194 12:22:18 -409.493172 82.265093 BFGS: 195 12:22:18 -410.481561 80.366152 BFGS: 196 12:22:18 -411.474079 78.263079 BFGS: 197 12:22:19 -412.475551 76.100443 BFGS: 198 12:22:19 -413.476360 73.593774 BFGS: 199 12:22:19 -414.494068 71.189005 BFGS: 200 12:22:19 -415.512115 68.370047 BFGS: 201 12:22:19 -416.549465 65.644138 BFGS: 202 12:22:19 -417.595710 62.716119 BFGS: 203 12:22:19 -418.655777 59.670626 BFGS: 204 12:22:19 -419.714857 56.369370 BFGS: 205 12:22:19 -420.784867 52.946236 BFGS: 206 12:22:19 -421.860766 51.304270 BFGS: 207 12:22:19 -422.954599 51.228152 BFGS: 208 12:22:19 -424.055009 51.406909 BFGS: 209 12:22:19 -425.180532 51.223591 BFGS: 210 12:22:19 -426.309299 51.498440 BFGS: 211 12:22:19 -427.475533 51.193440 BFGS: 212 12:22:19 -428.644725 51.454652 BFGS: 213 12:22:19 -429.848108 51.187549 BFGS: 214 12:22:19 -431.064300 51.329937 BFGS: 215 12:22:19 -432.316189 51.093001 BFGS: 216 12:22:20 -433.584963 51.109530 BFGS: 217 12:22:20 -434.890195 50.862154 BFGS: 218 12:22:20 -436.218359 50.794481 BFGS: 219 12:22:20 -437.579973 50.516485 BFGS: 220 12:22:20 -438.967558 50.381630 BFGS: 221 12:22:20 -440.393602 50.062775 BFGS: 222 12:22:20 -441.848531 49.861639 BFGS: 223 12:22:20 -443.339875 49.496183 BFGS: 224 12:22:20 -444.864329 49.290848 BFGS: 225 12:22:20 -446.433307 48.784297 BFGS: 226 12:22:20 -448.040147 48.659985 BFGS: 227 12:22:20 -449.695008 49.235807 BFGS: 228 12:22:20 -451.373414 49.898393 BFGS: 229 12:22:20 -453.135465 51.822847 BFGS: 230 12:22:20 -454.895724 51.799211 BFGS: 231 12:22:20 -456.774650 53.883911 BFGS: 232 12:22:21 -458.665159 53.254002 BFGS: 233 12:22:21 -460.801582 54.924723 BFGS: 234 12:22:21 -463.010209 53.660970 BFGS: 235 12:22:21 -465.218398 54.152791 BFGS: 236 12:22:21 -467.832166 52.171127 BFGS: 237 12:22:21 -470.321361 51.588923 BFGS: 238 12:22:21 -473.634774 50.649276 BFGS: 239 12:22:21 -477.091593 48.239287 BFGS: 240 12:22:21 -480.851215 46.924306 BFGS: 241 12:22:21 -484.679204 50.846909 BFGS: 242 12:22:21 -488.402561 52.988380 BFGS: 243 12:22:21 -491.508525 53.741479 BFGS: 244 12:22:21 -494.396550 53.103825 BFGS: 245 12:22:21 -497.481336 50.929583 BFGS: 246 12:22:21 -500.829029 49.526317 BFGS: 247 12:22:21 -504.520608 47.594250 BFGS: 248 12:22:22 -508.141083 47.112882 BFGS: 249 12:22:22 -510.672166 44.655680 BFGS: 250 12:22:22 -513.815105 43.622576 BFGS: 251 12:22:22 -516.107354 42.264668 BFGS: 252 12:22:22 -518.244850 41.346260 BFGS: 253 12:22:22 -520.140168 40.570417 BFGS: 254 12:22:22 -521.901921 39.952673 BFGS: 255 12:22:22 -523.547012 39.434441 BFGS: 256 12:22:22 -525.111755 38.964737 BFGS: 257 12:22:22 -526.607972 38.519834 BFGS: 258 12:22:22 -528.051280 38.059849 BFGS: 259 12:22:22 -529.452312 37.556656 BFGS: 260 12:22:22 -530.815250 36.946165 BFGS: 261 12:22:22 -532.138387 36.184075 BFGS: 262 12:22:22 -533.431971 35.163157 BFGS: 263 12:22:22 -534.698811 33.883016 BFGS: 264 12:22:23 -535.949730 32.333785 BFGS: 265 12:22:23 -537.173348 30.651898 BFGS: 266 12:22:23 -538.411036 28.760862 BFGS: 267 12:22:23 -539.598250 28.068012 BFGS: 268 12:22:23 -540.852854 28.674899 BFGS: 269 12:22:23 -542.030714 29.228833 BFGS: 270 12:22:23 -543.280099 29.878963 BFGS: 271 12:22:23 -544.505269 30.468785 BFGS: 272 12:22:23 -545.826277 31.016737 BFGS: 273 12:22:23 -547.114550 31.583563 BFGS: 274 12:22:23 -548.461425 31.969494 BFGS: 275 12:22:23 -549.864424 32.207613 BFGS: 276 12:22:23 -551.328391 32.295959 BFGS: 277 12:22:23 -552.816104 32.262202 BFGS: 278 12:22:23 -554.326109 32.384765 BFGS: 279 12:22:24 -555.772513 34.004160 BFGS: 280 12:22:24 -557.122536 35.255169 BFGS: 281 12:22:24 -558.525233 35.996681 BFGS: 282 12:22:24 -560.092054 36.566773 BFGS: 283 12:22:24 -561.717699 36.664355 BFGS: 284 12:22:24 -563.471278 36.533018 BFGS: 285 12:22:24 -565.296459 35.915697 BFGS: 286 12:22:24 -567.258672 38.542247 BFGS: 287 12:22:24 -569.362658 43.103440 BFGS: 288 12:22:24 -571.842763 46.332394 BFGS: 289 12:22:24 -574.810058 49.975080 BFGS: 290 12:22:24 -577.506881 44.026926 BFGS: 291 12:22:24 -579.982116 44.171400 BFGS: 292 12:22:24 -582.704282 37.278000 BFGS: 293 12:22:24 -585.410131 38.068815 BFGS: 294 12:22:25 -588.176937 40.377231 BFGS: 295 12:22:25 -590.977314 42.246742 BFGS: 296 12:22:25 -593.767427 43.593139 BFGS: 297 12:22:25 -596.500647 44.451090 BFGS: 298 12:22:25 -599.140877 44.963800 BFGS: 299 12:22:25 -601.671052 45.110186 BFGS: 300 12:22:25 -604.090266 45.109610 BFGS: 301 12:22:25 -606.393780 44.845828 BFGS: 302 12:22:25 -608.573221 44.357088 BFGS: 303 12:22:25 -610.613272 43.562218 BFGS: 304 12:22:25 -612.504039 42.471747 BFGS: 305 12:22:25 -614.231114 41.042894 BFGS: 306 12:22:25 -615.781792 39.016438 BFGS: 307 12:22:25 -617.182913 36.502135 BFGS: 308 12:22:25 -618.054257 33.300508 BFGS: 309 12:22:26 -618.644140 34.118035 BFGS: 310 12:22:26 -619.201989 36.236312 BFGS: 311 12:22:26 -619.677378 35.829516 BFGS: 312 12:22:26 -620.140180 34.130422 BFGS: 313 12:22:26 -620.634563 32.893543 BFGS: 314 12:22:26 -621.138127 31.351917 BFGS: 315 12:22:26 -621.727622 31.266665 BFGS: 316 12:22:26 -622.375850 34.462920 BFGS: 317 12:22:26 -623.184045 37.689211 BFGS: 318 12:22:26 -624.067493 40.149158 BFGS: 319 12:22:26 -624.993390 41.808686 BFGS: 320 12:22:26 -625.842570 42.778402 BFGS: 321 12:22:26 -626.627614 43.529555 BFGS: 322 12:22:26 -627.365848 44.222672 BFGS: 323 12:22:27 -628.082833 44.855126 BFGS: 324 12:22:27 -628.794954 45.446111 BFGS: 325 12:22:27 -629.520926 45.775687 BFGS: 326 12:22:27 -630.276350 45.801488 BFGS: 327 12:22:27 -631.099350 45.022949 BFGS: 328 12:22:27 -632.007692 43.409949 BFGS: 329 12:22:27 -633.094370 38.539193 BFGS: 330 12:22:27 -633.945604 34.229344 BFGS: 331 12:22:27 -634.730913 28.171505 BFGS: 332 12:22:27 -635.482541 27.960308 BFGS: 333 12:22:27 -636.202736 29.251075 BFGS: 334 12:22:27 -636.825655 28.431281 BFGS: 335 12:22:27 -637.548744 28.063899 BFGS: 336 12:22:27 -639.114546 24.958330 BFGS: 337 12:22:27 -640.186998 24.048429 BFGS: 338 12:22:28 -641.183759 24.106860 BFGS: 339 12:22:28 -642.162072 23.206531 BFGS: 340 12:22:28 -643.070821 21.619503 BFGS: 341 12:22:28 -643.966948 19.504201 BFGS: 342 12:22:28 -644.850401 19.438165 BFGS: 343 12:22:28 -645.749910 23.905724 BFGS: 344 12:22:28 -646.684561 27.941849 BFGS: 345 12:22:28 -647.683179 31.171115 BFGS: 346 12:22:28 -648.759566 33.278088 BFGS: 347 12:22:28 -649.941504 34.002993 BFGS: 348 12:22:28 -651.274146 33.080424 BFGS: 349 12:22:28 -652.816969 30.083013 BFGS: 350 12:22:28 -654.788668 24.052496 BFGS: 351 12:22:28 -656.565035 20.606942 BFGS: 352 12:22:29 -657.586548 20.994154 BFGS: 353 12:22:29 -658.334925 21.548077 BFGS: 354 12:22:29 -658.935228 22.280156 BFGS: 355 12:22:29 -659.408982 22.603272 BFGS: 356 12:22:29 -659.838131 27.435668 BFGS: 357 12:22:29 -660.587361 30.954636 BFGS: 358 12:22:29 -661.942524 33.038156 BFGS: 359 12:22:29 -662.602908 32.434109 BFGS: 360 12:22:29 -663.001146 27.554648 BFGS: 361 12:22:29 -663.074671 27.683180 BFGS: 362 12:22:29 -663.127937 26.707225 BFGS: 363 12:22:29 -663.168194 26.245364 BFGS: 364 12:22:29 -663.194368 26.470409 BFGS: 365 12:22:30 -663.243040 26.931710 BFGS: 366 12:22:30 -663.309119 27.584040 BFGS: 367 12:22:30 -663.389851 27.621911 BFGS: 368 12:22:30 -663.442395 27.285342 BFGS: 369 12:22:30 -663.461924 26.393707 BFGS: 370 12:22:30 -663.469577 26.192985 BFGS: 371 12:22:30 -663.473729 25.927765 BFGS: 372 12:22:30 -663.478917 25.504501 BFGS: 373 12:22:30 -663.480608 25.644319 BFGS: 374 12:22:30 -663.484754 25.955481 BFGS: 375 12:22:30 -663.489733 26.006963 BFGS: 376 12:22:30 -663.521724 26.274351 BFGS: 377 12:22:30 -663.574232 26.011032 BFGS: 378 12:22:31 -663.964722 23.772269 BFGS: 379 12:22:31 -664.522864 20.972423 BFGS: 380 12:22:31 -665.859233 13.913358 BFGS: 381 12:22:31 -666.933916 8.495053 BFGS: 382 12:22:31 -667.468960 6.633214 BFGS: 383 12:22:31 -667.556540 5.496441 BFGS: 384 12:22:31 -667.571924 5.455138 BFGS: 385 12:22:31 -667.577157 5.505882 BFGS: 386 12:22:31 -667.579351 5.498759 BFGS: 387 12:22:31 -667.580460 5.500449 BFGS: 388 12:22:31 -667.580959 5.483878 BFGS: 389 12:22:31 -667.582341 5.441029 BFGS: 390 12:22:31 -667.583386 5.404157 BFGS: 391 12:22:31 -667.587350 5.314200 BFGS: 392 12:22:32 -667.596595 5.172947 BFGS: 393 12:22:32 -667.621272 5.222932 BFGS: 394 12:22:32 -667.682976 6.333510 BFGS: 395 12:22:32 -667.835294 8.262441 BFGS: 396 12:22:32 -668.065758 9.574029 BFGS: 397 12:22:32 -668.341901 9.987222 BFGS: 398 12:22:32 -668.659652 9.608747 BFGS: 399 12:22:32 -669.000670 8.458974 BFGS: 400 12:22:32 -669.331971 6.708012 BFGS: 401 12:22:32 -669.568162 4.762329 BFGS: 402 12:22:32 -669.602243 4.200391 BFGS: 403 12:22:32 -669.614922 4.392911 BFGS: 404 12:22:32 -669.621120 4.539761 BFGS: 405 12:22:33 -669.622900 4.604579 BFGS: 406 12:22:33 -669.627842 4.676994 BFGS: 407 12:22:33 -669.632961 4.745987 BFGS: 408 12:22:33 -669.652417 4.772145 BFGS: 409 12:22:33 -669.690782 5.166064 BFGS: 410 12:22:33 -669.785645 6.043821 BFGS: 411 12:22:33 -669.937119 6.147790 BFGS: 412 12:22:33 -670.110331 4.767014 BFGS: 413 12:22:33 -670.239782 2.296727 BFGS: 414 12:22:33 -670.274762 0.533218 BFGS: 415 12:22:33 -670.278427 0.177324 BFGS: 416 12:22:33 -670.278725 0.056453 BFGS: 417 12:22:33 -670.278757 0.021262 BFGS: 418 12:22:34 -670.278762 0.005121 BFGS: 419 12:22:34 -670.278762 0.001340 BFGS: 420 12:22:34 -670.278762 0.000476 BFGS: 421 12:22:34 -670.278762 0.000101 BFGS: 422 12:22:34 -670.278762 0.000015 BFGS: 423 12:22:34 -670.278762 0.000003 BFGS: 424 12:22:34 -670.278762 0.000001 BFGS: 425 12:22:34 -670.278762 0.000000 BFGS: 426 12:22:34 -670.278762 0.000000 BFGS: 427 12:22:34 -670.278762 0.000000 BFGS: 428 12:22:34 -670.278762 0.000000 Minimization converged after 428 steps. Maximum force component: 8.261345194146999e-09 eV/Angstrom Maximum stress component: 6.067304504854851e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[8.95158623e-01 0.00000000e+00 9.82307016e-01] [3.95158623e-01 5.00000000e-01 9.82307016e-01] [7.78592840e-01 1.20871099e-31 7.04643571e-01] [2.78592840e-01 5.00000000e-01 7.04643571e-01] [1.58942603e-01 9.06533245e-32 4.88358195e-01] [6.58942603e-01 5.00000000e-01 4.88358195e-01] [4.72999601e-01 0.00000000e+00 5.90553094e-01] [9.72999601e-01 5.00000000e-01 5.90553094e-01] [2.57086560e-02 6.84936230e-32 2.19249855e-01] [5.25708656e-01 5.00000000e-01 2.19249855e-01] [5.76021216e-01 3.62613298e-32 8.83981500e-01] [7.60212156e-02 5.00000000e-01 8.83981500e-01] [3.61722099e-01 8.25952512e-32 3.35025419e-01] [8.61722099e-01 5.00000000e-01 3.35025419e-01] [6.87479141e-01 4.48230327e-32 1.24008311e-01] [1.87479141e-01 5.00000000e-01 1.24008311e-01]] cellpar = Cell([[7.4495560432926, -1.6180576485664115e-17, 1.9812385216176251], [9.065555009384172e-18, 1.5296400514135007, 2.8810742791153555e-17], [0.23752663064725343, 4.1045661851726293e-17, 3.7285669417083156]]) forces = [[ 8.26134519e-09 -9.75032045e-26 -4.81936130e-09] [ 8.26134519e-09 -9.75032045e-26 -4.81936130e-09] [-9.68664959e-10 3.42920385e-26 2.58110895e-09] [-9.68664959e-10 3.42920385e-26 2.58110895e-09] [-7.75103944e-10 1.24662309e-27 -2.44674507e-10] [-7.75103944e-10 1.24662309e-27 -2.44674507e-10] [ 1.15190304e-09 3.20360033e-27 8.09537112e-10] [ 1.15190304e-09 3.20360033e-27 8.09537112e-10] [-3.53859931e-09 5.40428380e-26 3.14720353e-09] [-3.53859931e-09 5.40428380e-26 3.14720353e-09] [-3.12975210e-09 -2.78832089e-26 -3.89096233e-09] [-3.12975210e-09 -2.78832089e-26 -3.89096233e-09] [ 8.20747232e-10 3.92093853e-26 3.83345052e-09] [ 8.20747232e-10 3.92093853e-26 3.83345052e-09] [-1.82187930e-09 -6.60810951e-27 -1.41630719e-09] [-1.82187930e-09 -6.60810951e-27 -1.41630719e-09]] stress = [ 6.06730450e-10 -1.08585388e-10 2.25746439e-10 -1.45781404e-25 2.11322526e-10 -1.16348165e-25] energy per atom = -41.89242262163713 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0