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 16:06:58 -162.222429 48.5540 BFGS: 1 16:06:58 -173.361706 23.4522 BFGS: 2 16:06:58 -179.114470 15.1315 BFGS: 3 16:06:58 -180.755053 15.6433 BFGS: 4 16:06:58 -182.631455 9.9399 BFGS: 5 16:06:58 -183.299859 10.6445 BFGS: 6 16:06:58 -184.005659 9.7926 BFGS: 7 16:06:58 -184.759152 8.2668 BFGS: 8 16:06:58 -185.445343 8.2484 BFGS: 9 16:06:58 -186.150902 8.4994 BFGS: 10 16:06:58 -186.953417 9.0269 BFGS: 11 16:06:58 -187.736859 9.4405 BFGS: 12 16:06:58 -188.534881 9.8503 BFGS: 13 16:06:58 -189.407532 10.3391 BFGS: 14 16:06:58 -190.367516 10.9936 BFGS: 15 16:06:58 -191.411422 12.3479 BFGS: 16 16:06:58 -192.522735 14.3705 BFGS: 17 16:06:58 -193.618701 16.3088 BFGS: 18 16:06:58 -194.697890 18.1405 BFGS: 19 16:06:58 -195.768534 19.8574 BFGS: 20 16:06:58 -196.833905 21.4593 BFGS: 21 16:06:58 -197.898267 22.9598 BFGS: 22 16:06:59 -198.963969 24.3007 BFGS: 23 16:06:59 -200.024877 25.4970 BFGS: 24 16:06:59 -201.074165 26.4975 BFGS: 25 16:06:59 -202.094026 27.2769 BFGS: 26 16:06:59 -203.053722 27.8348 BFGS: 27 16:06:59 -203.926102 28.1948 BFGS: 28 16:06:59 -204.738655 28.4358 BFGS: 29 16:06:59 -205.547847 28.6195 BFGS: 30 16:06:59 -206.382682 28.7651 BFGS: 31 16:06:59 -207.244442 28.8747 BFGS: 32 16:06:59 -208.122476 28.9496 BFGS: 33 16:06:59 -209.007270 28.9953 BFGS: 34 16:06:59 -209.853137 29.0025 BFGS: 35 16:06:59 -210.618819 29.0453 BFGS: 36 16:06:59 -211.382587 29.0912 BFGS: 37 16:06:59 -212.173304 29.0990 BFGS: 38 16:06:59 -212.986737 29.0717 BFGS: 39 16:06:59 -213.818554 29.0088 BFGS: 40 16:06:59 -214.663136 28.9365 BFGS: 41 16:06:59 -215.517781 28.8474 BFGS: 42 16:06:59 -216.380021 28.7472 BFGS: 43 16:06:59 -217.247754 28.6387 BFGS: 44 16:06:59 -218.119839 28.5200 BFGS: 45 16:06:59 -218.995785 28.3944 BFGS: 46 16:06:59 -219.875265 28.2594 BFGS: 47 16:06:59 -220.757625 28.1171 BFGS: 48 16:06:59 -221.642053 27.9663 BFGS: 49 16:06:59 -222.526816 27.8109 BFGS: 50 16:06:59 -223.416362 27.6476 BFGS: 51 16:06:59 -224.309098 27.4722 BFGS: 52 16:07:00 -225.205907 27.2916 BFGS: 53 16:07:00 -226.106447 27.0924 BFGS: 54 16:07:00 -227.010803 26.8996 BFGS: 55 16:07:00 -227.918162 26.6933 BFGS: 56 16:07:00 -228.829910 26.4825 BFGS: 57 16:07:00 -229.741995 26.2688 BFGS: 58 16:07:00 -230.658244 26.0700 BFGS: 59 16:07:00 -231.575805 25.8493 BFGS: 60 16:07:00 -232.495958 25.6475 BFGS: 61 16:07:00 -233.416461 25.4273 BFGS: 62 16:07:00 -234.339094 25.2420 BFGS: 63 16:07:00 -235.260615 25.0320 BFGS: 64 16:07:00 -236.186347 24.8670 BFGS: 65 16:07:00 -237.109860 24.6623 BFGS: 66 16:07:00 -238.036997 24.5141 BFGS: 67 16:07:00 -238.960822 24.3352 BFGS: 68 16:07:01 -239.885912 24.1944 BFGS: 69 16:07:01 -240.809476 24.0432 BFGS: 70 16:07:01 -241.732676 23.8968 BFGS: 71 16:07:01 -242.655909 23.7452 BFGS: 72 16:07:01 -243.578338 23.5899 BFGS: 73 16:07:01 -244.500151 23.4497 BFGS: 74 16:07:01 -245.423429 23.3009 BFGS: 75 16:07:01 -246.347321 23.1453 BFGS: 76 16:07:01 -247.276445 22.9962 BFGS: 77 16:07:01 -248.206753 22.8472 BFGS: 78 16:07:01 -249.141350 22.7049 BFGS: 79 16:07:01 -250.084231 22.5748 BFGS: 80 16:07:01 -251.034755 22.4540 BFGS: 81 16:07:01 -251.994613 22.3445 BFGS: 82 16:07:01 -252.964542 22.2536 BFGS: 83 16:07:02 -253.944280 22.1828 BFGS: 84 16:07:02 -254.930479 22.1814 BFGS: 85 16:07:02 -255.921295 22.2265 BFGS: 86 16:07:02 -256.903752 22.2748 BFGS: 87 16:07:02 -257.869218 22.3902 BFGS: 88 16:07:02 -258.831289 22.4886 BFGS: 89 16:07:02 -259.792245 22.5998 BFGS: 90 16:07:02 -260.756688 22.6839 BFGS: 91 16:07:02 -261.724558 22.7837 BFGS: 92 16:07:02 -262.703843 22.8572 BFGS: 93 16:07:02 -263.699686 22.9993 BFGS: 94 16:07:02 -264.717016 23.1369 BFGS: 95 16:07:02 -265.764342 23.2856 BFGS: 96 16:07:02 -266.847141 23.4173 BFGS: 97 16:07:02 -267.974510 23.5792 BFGS: 98 16:07:02 -269.154096 23.7190 BFGS: 99 16:07:02 -270.389983 23.8780 BFGS: 100 16:07:02 -271.659050 24.0328 BFGS: 101 16:07:03 -272.988011 24.1805 BFGS: 102 16:07:03 -274.363470 24.3085 BFGS: 103 16:07:03 -275.766339 24.4283 BFGS: 104 16:07:03 -277.265890 24.5594 BFGS: 105 16:07:03 -278.816162 24.5985 BFGS: 106 16:07:03 -280.476840 24.5852 BFGS: 107 16:07:03 -282.333207 24.4731 BFGS: 108 16:07:03 -284.443478 24.7836 BFGS: 109 16:07:03 -286.857130 25.2912 BFGS: 110 16:07:03 -289.569369 25.4477 BFGS: 111 16:07:03 -292.476414 25.2085 BFGS: 112 16:07:03 -295.155186 25.0084 BFGS: 113 16:07:03 -297.540443 25.1485 BFGS: 114 16:07:03 -299.921871 24.7589 BFGS: 115 16:07:03 -303.046443 24.6219 BFGS: 116 16:07:03 -305.287529 24.3102 BFGS: 117 16:07:04 -308.014650 23.7441 BFGS: 118 16:07:04 -310.210300 23.6197 BFGS: 119 16:07:04 -312.574969 23.4055 BFGS: 120 16:07:04 -314.950515 23.1611 BFGS: 121 16:07:04 -317.357557 22.8735 BFGS: 122 16:07:04 -319.828839 22.4506 BFGS: 123 16:07:04 -322.364729 22.2658 BFGS: 124 16:07:04 -324.621657 23.0341 BFGS: 125 16:07:04 -326.405014 25.5986 BFGS: 126 16:07:04 -327.906694 25.4485 BFGS: 127 16:07:04 -329.342781 27.3704 BFGS: 128 16:07:04 -330.754912 28.4631 BFGS: 129 16:07:04 -332.163077 29.5698 BFGS: 130 16:07:04 -333.569425 30.7383 BFGS: 131 16:07:04 -334.980384 31.9699 BFGS: 132 16:07:04 -336.396016 33.1147 BFGS: 133 16:07:04 -337.819135 34.2915 BFGS: 134 16:07:04 -339.238436 35.4761 BFGS: 135 16:07:04 -340.643832 36.4150 BFGS: 136 16:07:04 -342.104508 36.8113 BFGS: 137 16:07:04 -343.615692 37.7101 BFGS: 138 16:07:04 -345.009407 38.4172 BFGS: 139 16:07:04 -346.259603 39.1907 BFGS: 140 16:07:05 -347.415021 40.2996 BFGS: 141 16:07:05 -348.519771 41.2309 BFGS: 142 16:07:05 -349.590465 42.1126 BFGS: 143 16:07:05 -350.635789 42.7501 BFGS: 144 16:07:05 -351.668636 43.5278 BFGS: 145 16:07:05 -352.684501 43.9624 BFGS: 146 16:07:05 -353.696027 44.6323 BFGS: 147 16:07:05 -354.693121 45.0736 BFGS: 148 16:07:05 -355.681996 45.5978 BFGS: 149 16:07:05 -356.664795 46.0457 BFGS: 150 16:07:05 -357.643370 46.5654 BFGS: 151 16:07:05 -358.634786 46.9254 BFGS: 152 16:07:05 -359.640787 47.5213 BFGS: 153 16:07:05 -360.717794 47.4400 BFGS: 154 16:07:05 -361.806075 46.9016 BFGS: 155 16:07:05 -362.936638 47.2189 BFGS: 156 16:07:05 -364.160757 47.4741 BFGS: 157 16:07:05 -365.486366 47.9768 BFGS: 158 16:07:05 -366.958418 48.1208 BFGS: 159 16:07:05 -368.553276 48.7268 BFGS: 160 16:07:05 -370.360094 48.4580 BFGS: 161 16:07:05 -372.265238 50.0143 BFGS: 162 16:07:05 -374.066233 53.2803 BFGS: 163 16:07:06 -376.468888 52.3100 BFGS: 164 16:07:06 -378.974333 55.1030 BFGS: 165 16:07:06 -381.539199 56.9303 BFGS: 166 16:07:06 -384.096730 58.8379 BFGS: 167 16:07:06 -386.676314 60.7393 BFGS: 168 16:07:06 -389.372465 62.6186 BFGS: 169 16:07:06 -392.055601 64.2812 BFGS: 170 16:07:06 -394.617464 65.5317 BFGS: 171 16:07:06 -397.072830 66.2949 BFGS: 172 16:07:06 -399.438802 66.6273 BFGS: 173 16:07:06 -401.726775 66.5041 BFGS: 174 16:07:06 -403.930019 66.0235 BFGS: 175 16:07:06 -406.031426 65.1569 BFGS: 176 16:07:06 -408.021345 64.0206 BFGS: 177 16:07:06 -409.889376 62.6622 BFGS: 178 16:07:06 -411.649753 61.1752 BFGS: 179 16:07:06 -413.303448 59.7992 BFGS: 180 16:07:06 -414.865182 61.4780 BFGS: 181 16:07:06 -416.350562 63.2006 BFGS: 182 16:07:07 -417.781625 64.9940 BFGS: 183 16:07:07 -419.171176 66.8486 BFGS: 184 16:07:07 -420.553698 68.8175 BFGS: 185 16:07:07 -421.928728 70.8897 BFGS: 186 16:07:07 -423.338402 73.1394 BFGS: 187 16:07:07 -424.790631 75.5814 BFGS: 188 16:07:07 -426.340610 78.3185 BFGS: 189 16:07:07 -427.948497 81.0432 BFGS: 190 16:07:07 -429.600724 83.6208 BFGS: 191 16:07:07 -431.253636 85.8651 BFGS: 192 16:07:07 -432.942783 87.9560 BFGS: 193 16:07:07 -434.633184 89.7416 BFGS: 194 16:07:07 -436.369304 91.4287 BFGS: 195 16:07:07 -438.104971 92.8495 BFGS: 196 16:07:07 -439.896142 94.1807 BFGS: 197 16:07:07 -441.687254 95.3066 BFGS: 198 16:07:07 -443.539850 96.2805 BFGS: 199 16:07:07 -445.381711 97.1301 BFGS: 200 16:07:07 -447.282854 97.7447 BFGS: 201 16:07:07 -449.163044 98.3364 BFGS: 202 16:07:07 -451.064917 98.6239 BFGS: 203 16:07:07 -452.928852 98.9403 BFGS: 204 16:07:08 -454.812840 98.9118 BFGS: 205 16:07:08 -456.642854 98.9299 BFGS: 206 16:07:08 -458.462301 98.6121 BFGS: 207 16:07:08 -460.219699 98.3509 BFGS: 208 16:07:08 -461.952510 97.7636 BFGS: 209 16:07:08 -463.620638 97.2499 BFGS: 210 16:07:08 -465.269739 96.4297 BFGS: 211 16:07:08 -466.896605 95.7769 BFGS: 212 16:07:08 -468.549211 94.7924 BFGS: 213 16:07:08 -470.215142 94.1453 BFGS: 214 16:07:08 -471.940556 93.0165 BFGS: 215 16:07:08 -473.661740 92.4375 BFGS: 216 16:07:08 -475.463380 91.1490 BFGS: 217 16:07:08 -477.264815 90.5994 BFGS: 218 16:07:08 -479.142433 89.2154 BFGS: 219 16:07:08 -481.025758 88.6046 BFGS: 220 16:07:08 -482.983899 87.2611 BFGS: 221 16:07:09 -484.958581 86.4304 BFGS: 222 16:07:09 -487.012556 85.5242 BFGS: 223 16:07:09 -489.095193 84.1619 BFGS: 224 16:07:09 -491.349561 84.2519 BFGS: 225 16:07:09 -493.531257 82.1715 BFGS: 226 16:07:09 -495.816435 83.5162 BFGS: 227 16:07:09 -498.478675 81.7233 BFGS: 228 16:07:09 -501.385169 80.8000 BFGS: 229 16:07:09 -504.562745 81.5920 BFGS: 230 16:07:09 -507.067760 79.6857 BFGS: 231 16:07:09 -509.367409 80.9466 BFGS: 232 16:07:09 -511.328535 79.4899 BFGS: 233 16:07:09 -513.170724 79.4704 BFGS: 234 16:07:09 -514.899400 78.6586 BFGS: 235 16:07:09 -516.598612 78.2236 BFGS: 236 16:07:09 -518.267933 77.4625 BFGS: 237 16:07:09 -519.952526 76.6792 BFGS: 238 16:07:09 -521.629488 75.3410 BFGS: 239 16:07:10 -523.336178 73.4022 BFGS: 240 16:07:10 -525.042721 70.2049 BFGS: 241 16:07:10 -526.835073 65.0383 BFGS: 242 16:07:10 -528.509730 56.9179 BFGS: 243 16:07:10 -529.618078 50.3766 BFGS: 244 16:07:10 -530.568427 44.9367 BFGS: 245 16:07:10 -531.398346 40.7151 BFGS: 246 16:07:10 -532.126349 37.3379 BFGS: 247 16:07:10 -532.759264 34.7661 BFGS: 248 16:07:10 -533.307394 32.8311 BFGS: 249 16:07:10 -533.780649 31.4742 BFGS: 250 16:07:10 -534.201315 30.5652 BFGS: 251 16:07:10 -534.602495 30.0211 BFGS: 252 16:07:10 -535.032057 29.6417 BFGS: 253 16:07:10 -535.538156 29.2649 BFGS: 254 16:07:10 -536.152999 28.5547 BFGS: 255 16:07:11 -536.892054 27.1758 BFGS: 256 16:07:11 -537.756602 24.7847 BFGS: 257 16:07:11 -538.698743 22.2723 BFGS: 258 16:07:11 -539.664467 25.6667 BFGS: 259 16:07:11 -540.553364 31.7276 BFGS: 260 16:07:11 -541.392909 38.7094 BFGS: 261 16:07:11 -542.086061 43.7330 BFGS: 262 16:07:11 -542.860765 50.1602 BFGS: 263 16:07:11 -543.599530 55.0384 BFGS: 264 16:07:11 -544.272652 58.6782 BFGS: 265 16:07:11 -544.906072 61.3171 BFGS: 266 16:07:11 -545.513086 63.3477 BFGS: 267 16:07:11 -546.103242 64.9729 BFGS: 268 16:07:11 -546.682907 66.3245 BFGS: 269 16:07:11 -547.256090 67.4930 BFGS: 270 16:07:12 -547.823835 68.5526 BFGS: 271 16:07:12 -548.389865 69.4152 BFGS: 272 16:07:12 -548.959108 70.2414 BFGS: 273 16:07:12 -549.534594 70.9399 BFGS: 274 16:07:12 -550.117495 71.5814 BFGS: 275 16:07:12 -550.716011 72.1237 BFGS: 276 16:07:12 -551.333874 72.6457 BFGS: 277 16:07:12 -551.984688 72.9989 BFGS: 278 16:07:12 -552.680742 73.3840 BFGS: 279 16:07:12 -553.446207 73.4133 BFGS: 280 16:07:12 -554.318900 73.7940 BFGS: 281 16:07:12 -555.307296 73.2872 BFGS: 282 16:07:12 -556.533612 74.4460 BFGS: 283 16:07:13 -557.785840 72.5651 BFGS: 284 16:07:13 -558.936324 74.8973 BFGS: 285 16:07:13 -560.397209 73.4720 BFGS: 286 16:07:13 -561.430168 74.6412 BFGS: 287 16:07:13 -562.550684 75.2283 BFGS: 288 16:07:13 -563.537082 76.0894 BFGS: 289 16:07:13 -564.523767 77.1843 BFGS: 290 16:07:13 -565.449438 78.0491 BFGS: 291 16:07:13 -566.355981 79.2020 BFGS: 292 16:07:13 -567.227482 80.1257 BFGS: 293 16:07:13 -568.085200 81.1669 BFGS: 294 16:07:13 -568.924814 82.0816 BFGS: 295 16:07:14 -569.755158 82.9885 BFGS: 296 16:07:14 -570.576041 83.8240 BFGS: 297 16:07:14 -571.388022 84.5867 BFGS: 298 16:07:14 -572.193600 85.2625 BFGS: 299 16:07:14 -572.993474 85.8494 BFGS: 300 16:07:14 -573.782792 86.3282 BFGS: 301 16:07:14 -574.560428 86.6893 BFGS: 302 16:07:14 -575.329175 86.9457 BFGS: 303 16:07:14 -576.088204 87.0645 BFGS: 304 16:07:14 -576.839803 87.0185 BFGS: 305 16:07:14 -577.585434 86.8206 BFGS: 306 16:07:14 -578.324349 86.4369 BFGS: 307 16:07:14 -579.059827 85.8896 BFGS: 308 16:07:15 -579.792107 85.1321 BFGS: 309 16:07:15 -580.523344 84.1764 BFGS: 310 16:07:15 -581.254814 82.9938 BFGS: 311 16:07:15 -581.986957 81.5595 BFGS: 312 16:07:15 -582.721714 79.8974 BFGS: 313 16:07:15 -583.462113 77.9736 BFGS: 314 16:07:15 -584.209417 76.5344 BFGS: 315 16:07:15 -584.968255 75.5642 BFGS: 316 16:07:15 -585.743408 74.4600 BFGS: 317 16:07:15 -586.539593 74.1885 BFGS: 318 16:07:15 -587.363168 74.5647 BFGS: 319 16:07:15 -588.223830 74.8911 BFGS: 320 16:07:16 -589.131248 75.1591 BFGS: 321 16:07:16 -590.086343 75.3526 BFGS: 322 16:07:16 -591.088386 75.4588 BFGS: 323 16:07:16 -592.145003 75.4670 BFGS: 324 16:07:16 -593.258134 75.3784 BFGS: 325 16:07:16 -594.439391 75.1535 BFGS: 326 16:07:16 -595.690698 74.8521 BFGS: 327 16:07:16 -597.021494 74.3480 BFGS: 328 16:07:16 -598.424925 73.8233 BFGS: 329 16:07:16 -599.925334 72.9922 BFGS: 330 16:07:16 -601.486805 72.3824 BFGS: 331 16:07:16 -603.204277 70.8662 BFGS: 332 16:07:16 -604.904881 70.5285 BFGS: 333 16:07:17 -606.954163 67.1280 BFGS: 334 16:07:17 -608.688959 67.9572 BFGS: 335 16:07:17 -611.192088 61.2243 BFGS: 336 16:07:17 -613.145178 61.0838 BFGS: 337 16:07:17 -615.927975 53.8895 BFGS: 338 16:07:17 -618.548006 51.4021 BFGS: 339 16:07:17 -621.434463 50.6114 BFGS: 340 16:07:17 -623.408083 49.4854 BFGS: 341 16:07:17 -624.917151 48.1650 BFGS: 342 16:07:17 -626.235183 46.5973 BFGS: 343 16:07:17 -627.413437 44.8948 BFGS: 344 16:07:17 -628.513538 43.0408 BFGS: 345 16:07:18 -629.555821 41.1184 BFGS: 346 16:07:18 -630.561986 39.1308 BFGS: 347 16:07:18 -631.545632 37.1503 BFGS: 348 16:07:18 -632.515486 35.1876 BFGS: 349 16:07:18 -633.481774 33.2995 BFGS: 350 16:07:18 -634.446011 31.4952 BFGS: 351 16:07:18 -635.418788 29.7936 BFGS: 352 16:07:18 -636.398119 28.2242 BFGS: 353 16:07:18 -637.390312 26.7756 BFGS: 354 16:07:18 -638.394262 25.4620 BFGS: 355 16:07:18 -639.415798 24.2784 BFGS: 356 16:07:18 -640.447450 23.2357 BFGS: 357 16:07:19 -641.491419 22.3244 BFGS: 358 16:07:19 -642.534889 21.5416 BFGS: 359 16:07:19 -643.563661 20.8972 BFGS: 360 16:07:19 -644.554364 20.3680 BFGS: 361 16:07:19 -645.477804 19.9375 BFGS: 362 16:07:19 -646.325189 19.7680 BFGS: 363 16:07:19 -647.126175 20.8620 BFGS: 364 16:07:19 -647.926860 21.7582 BFGS: 365 16:07:19 -648.773419 22.1030 BFGS: 366 16:07:19 -649.700430 21.5236 BFGS: 367 16:07:19 -650.719170 19.8122 BFGS: 368 16:07:19 -651.741299 16.2970 BFGS: 369 16:07:20 -652.481496 15.3389 BFGS: 370 16:07:20 -652.916356 14.4161 BFGS: 371 16:07:20 -653.199210 13.5519 BFGS: 372 16:07:20 -653.404062 12.1778 BFGS: 373 16:07:20 -653.542902 11.3728 BFGS: 374 16:07:20 -653.641459 10.9955 BFGS: 375 16:07:20 -653.754924 10.7349 BFGS: 376 16:07:20 -653.925999 11.9612 BFGS: 377 16:07:20 -654.126225 12.9002 BFGS: 378 16:07:20 -654.304132 13.3145 BFGS: 379 16:07:20 -654.407805 10.7831 BFGS: 380 16:07:20 -654.474766 9.7362 BFGS: 381 16:07:21 -654.524101 6.7183 BFGS: 382 16:07:21 -654.557622 7.0160 BFGS: 383 16:07:21 -654.579681 6.5780 BFGS: 384 16:07:21 -654.606840 6.9904 BFGS: 385 16:07:21 -654.625790 7.3329 BFGS: 386 16:07:21 -654.658916 7.7761 BFGS: 387 16:07:21 -654.675702 7.7099 BFGS: 388 16:07:21 -654.704247 6.5395 BFGS: 389 16:07:21 -654.716010 6.0124 BFGS: 390 16:07:21 -654.728458 5.5651 BFGS: 391 16:07:21 -654.734324 5.7273 BFGS: 392 16:07:22 -654.751389 6.4200 BFGS: 393 16:07:22 -654.773012 7.1086 BFGS: 394 16:07:22 -654.843453 9.1766 BFGS: 395 16:07:22 -654.963050 12.3144 BFGS: 396 16:07:22 -655.104305 15.2336 BFGS: 397 16:07:22 -655.255927 17.8808 BFGS: 398 16:07:22 -655.336571 19.0755 BFGS: 399 16:07:22 -655.362988 18.5690 BFGS: 400 16:07:22 -655.471713 16.4641 BFGS: 401 16:07:22 -655.621732 14.9330 BFGS: 402 16:07:22 -656.043755 13.2988 BFGS: 403 16:07:23 -656.511606 13.3019 BFGS: 404 16:07:23 -656.973138 13.8358 BFGS: 405 16:07:23 -657.402158 16.6096 BFGS: 406 16:07:23 -657.612586 16.0403 BFGS: 407 16:07:23 -657.745472 18.8886 BFGS: 408 16:07:23 -657.819093 19.9321 BFGS: 409 16:07:23 -657.890645 20.3352 BFGS: 410 16:07:23 -657.926001 19.7258 BFGS: 411 16:07:23 -657.952767 20.3402 BFGS: 412 16:07:23 -657.963169 20.8796 BFGS: 413 16:07:24 -657.971826 21.8120 BFGS: 414 16:07:24 -657.972862 21.8518 BFGS: 415 16:07:24 -657.975089 21.8989 BFGS: 416 16:07:24 -657.977495 21.9166 BFGS: 417 16:07:24 -657.986215 22.0772 BFGS: 418 16:07:24 -658.004007 22.1641 BFGS: 419 16:07:24 -658.055012 22.4689 BFGS: 420 16:07:24 -658.176632 22.6780 BFGS: 421 16:07:24 -658.483677 22.8583 BFGS: 422 16:07:24 -658.935184 22.1432 BFGS: 423 16:07:24 -659.488239 20.7778 BFGS: 424 16:07:24 -660.195989 19.0670 BFGS: 425 16:07:25 -661.016786 16.2893 BFGS: 426 16:07:25 -661.927243 11.1511 BFGS: 427 16:07:25 -662.630440 5.8985 BFGS: 428 16:07:25 -662.833501 2.7862 BFGS: 429 16:07:25 -662.810707 6.7918 BFGS: 430 16:07:25 -662.862510 3.3980 BFGS: 431 16:07:25 -662.868507 3.3003 BFGS: 432 16:07:25 -662.878075 3.3644 BFGS: 433 16:07:25 -662.880445 3.5694 BFGS: 434 16:07:25 -662.883665 4.0999 BFGS: 435 16:07:25 -662.884122 4.2876 BFGS: 436 16:07:26 -662.884335 4.3704 BFGS: 437 16:07:26 -662.884437 4.4427 BFGS: 438 16:07:26 -662.884483 4.4825 BFGS: 439 16:07:26 -662.884511 4.5262 BFGS: 440 16:07:26 -662.884514 4.6084 BFGS: 441 16:07:26 -662.884528 4.5684 BFGS: 442 16:07:26 -662.884532 4.5566 BFGS: 443 16:07:26 -662.884537 4.5387 BFGS: 444 16:07:26 -662.884540 4.5346 BFGS: 445 16:07:26 -662.884548 4.5289 BFGS: 446 16:07:26 -662.884561 4.5267 BFGS: 447 16:07:26 -662.884598 4.5256 BFGS: 448 16:07:27 -662.884687 4.5264 BFGS: 449 16:07:27 -662.884921 4.5289 BFGS: 450 16:07:27 -662.885527 4.5347 BFGS: 451 16:07:27 -662.887170 4.5512 BFGS: 452 16:07:27 -662.894208 4.6495 BFGS: 453 16:07:27 -662.975243 5.2000 BFGS: 454 16:07:27 -663.336328 5.2289 BFGS: 455 16:07:27 -664.183339 5.5577 BFGS: 456 16:07:27 -665.558304 6.6477 BFGS: 457 16:07:27 -667.429565 7.4168 BFGS: 458 16:07:27 -669.642526 10.1770 BFGS: 459 16:07:28 -671.950874 12.6609 BFGS: 460 16:07:28 -673.994464 15.0549 BFGS: 461 16:07:28 -675.464020 16.2693 BFGS: 462 16:07:28 -676.212408 13.8467 BFGS: 463 16:07:28 -676.487913 7.8328 BFGS: 464 16:07:28 -676.571859 3.6645 BFGS: 465 16:07:28 -676.583893 5.5396 BFGS: 466 16:07:28 -676.598859 5.4905 BFGS: 467 16:07:28 -676.615594 4.7350 BFGS: 468 16:07:28 -676.631205 5.0447 BFGS: 469 16:07:28 -676.650502 5.6304 BFGS: 470 16:07:28 -676.663460 5.1140 BFGS: 471 16:07:29 -676.689488 4.6954 BFGS: 472 16:07:29 -676.724960 3.2223 BFGS: 473 16:07:29 -676.759099 2.3759 BFGS: 474 16:07:29 -676.784881 2.4083 BFGS: 475 16:07:29 -676.792184 2.5425 BFGS: 476 16:07:29 -676.793679 2.5222 BFGS: 477 16:07:29 -676.794400 2.4816 BFGS: 478 16:07:29 -676.794773 2.4572 BFGS: 479 16:07:29 -676.795048 2.4324 BFGS: 480 16:07:29 -676.795379 2.4112 BFGS: 481 16:07:29 -676.796031 2.3789 BFGS: 482 16:07:30 -676.797329 2.4580 BFGS: 483 16:07:30 -676.800513 2.6626 BFGS: 484 16:07:30 -676.807600 2.8950 BFGS: 485 16:07:30 -676.820031 3.0594 BFGS: 486 16:07:30 -676.833664 3.1018 BFGS: 487 16:07:30 -676.848321 3.0756 BFGS: 488 16:07:30 -676.863665 3.0056 BFGS: 489 16:07:30 -676.879372 2.9045 BFGS: 490 16:07:30 -676.895160 2.7806 BFGS: 491 16:07:30 -676.910774 2.6389 BFGS: 492 16:07:30 -676.925991 2.4833 BFGS: 493 16:07:31 -676.940615 2.3164 BFGS: 494 16:07:31 -676.954480 2.1406 BFGS: 495 16:07:31 -676.967448 1.9574 BFGS: 496 16:07:31 -676.979403 1.7683 BFGS: 497 16:07:31 -676.990253 1.5743 BFGS: 498 16:07:31 -676.999922 1.3761 BFGS: 499 16:07:31 -677.008346 1.1743 BFGS: 500 16:07:31 -677.015473 0.9694 BFGS: 501 16:07:31 -677.021258 0.7615 BFGS: 502 16:07:31 -677.025663 0.5506 BFGS: 503 16:07:31 -677.028647 0.3366 BFGS: 504 16:07:31 -677.030171 0.1183 BFGS: 505 16:07:32 -677.030368 0.0121 BFGS: 506 16:07:32 -677.030369 0.0080 BFGS: 507 16:07:32 -677.030370 0.0012 BFGS: 508 16:07:32 -677.030370 0.0005 BFGS: 509 16:07:32 -677.030370 0.0000 BFGS: 510 16:07:32 -677.030370 0.0000 BFGS: 511 16:07:32 -677.030370 0.0000 BFGS: 512 16:07:32 -677.030370 0.0000 BFGS: 513 16:07:32 -677.030370 0.0000 BFGS: 514 16:07:32 -677.030370 0.0000 BFGS: 515 16:07:32 -677.030370 0.0000 BFGS: 516 16:07:33 -677.030370 0.0000 BFGS: 517 16:07:33 -677.030370 0.0000 Minimization converged after 517 steps. Maximum force component: 5.124585457534898e-09 eV/Angstrom Maximum stress component: 2.1249601976621854e-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 = [[9.16585913e-01 5.45708459e-32 9.10784689e-01] [4.16585913e-01 5.00000000e-01 9.10784689e-01] [6.54970251e-01 3.07213651e-31 6.28095438e-01] [1.54970251e-01 5.00000000e-01 6.28095438e-01] [1.64310060e-01 0.00000000e+00 1.93344234e-01] [6.64310060e-01 5.00000000e-01 1.93344234e-01] [2.67288194e-01 1.49564541e-31 7.73614661e-01] [7.67288194e-01 5.00000000e-01 7.73614661e-01] [9.18864772e-01 3.13277078e-32 3.94414938e-01] [4.18864772e-01 5.00000000e-01 3.94414938e-01] [5.02150339e-01 0.00000000e+00 5.42753560e-01] [2.15033914e-03 5.00000000e-01 5.42753560e-01] [3.21915638e-01 0.00000000e+00 2.74560813e-01] [8.21915638e-01 5.00000000e-01 2.74560813e-01] [5.47432139e-01 8.57722324e-32 5.39137022e-02] [4.74321390e-02 5.00000000e-01 5.39137022e-02]] cellpar = Cell([[6.9815729046131585, -1.282565670197817e-16, 3.3678551604798943], [-2.803853939114649e-17, 1.524626789033412, -2.850263955975222e-17], [0.9175469566179408, -4.0221802117643266e-17, 4.363483537673188]]) forces = [[ 1.22313976e-09 -2.99941059e-26 1.85261101e-09] [ 1.22313976e-09 -2.99941059e-26 1.85261101e-09] [ 2.85993045e-09 -4.70341365e-26 4.55871393e-10] [ 2.85993045e-09 -4.70341365e-26 4.55871393e-10] [-1.21058250e-09 2.50924891e-26 -1.06275424e-09] [-1.21058250e-09 2.50924891e-26 -1.06275424e-09] [-2.28764256e-09 2.87587572e-26 1.12269352e-09] [-2.28764256e-09 2.87587572e-26 1.12269352e-09] [ 1.60857605e-09 -3.02673956e-26 8.96226597e-10] [ 1.60857605e-09 -3.02673956e-26 8.96226597e-10] [-2.09434806e-09 4.20795491e-26 -1.61520440e-09] [-2.09434806e-09 4.20795491e-26 -1.61520440e-09] [-5.12458546e-09 9.50947696e-26 -2.63187730e-09] [-5.12458546e-09 9.50947696e-26 -2.63187730e-09] [ 5.02550731e-09 -8.37298487e-26 9.82433278e-10] [ 5.02550731e-09 -8.37298487e-26 9.82433278e-10]] stress = [-1.79245910e-10 2.12496020e-10 -5.43786656e-11 -2.32066336e-27 -9.91563126e-11 -4.43774971e-27] energy per atom = -42.314398133672235 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0