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 10:48:40 -162.222429 48.553974 BFGS: 1 10:48:40 -173.361706 23.452163 BFGS: 2 10:48:41 -179.114470 15.131516 BFGS: 3 10:48:41 -180.755053 15.643330 BFGS: 4 10:48:41 -182.631455 9.939858 BFGS: 5 10:48:41 -183.299859 10.644512 BFGS: 6 10:48:42 -184.005659 9.792608 BFGS: 7 10:48:42 -184.759152 8.266814 BFGS: 8 10:48:42 -185.445343 8.248403 BFGS: 9 10:48:43 -186.150902 8.499397 BFGS: 10 10:48:43 -186.953417 9.026854 BFGS: 11 10:48:43 -187.736859 9.440483 BFGS: 12 10:48:43 -188.534881 9.850336 BFGS: 13 10:48:43 -189.407532 10.339087 BFGS: 14 10:48:43 -190.367516 10.993632 BFGS: 15 10:48:43 -191.411422 12.347854 BFGS: 16 10:48:43 -192.522735 14.370478 BFGS: 17 10:48:43 -193.618701 16.308802 BFGS: 18 10:48:43 -194.697890 18.140499 BFGS: 19 10:48:43 -195.768534 19.857399 BFGS: 20 10:48:43 -196.833905 21.459289 BFGS: 21 10:48:43 -197.898267 22.959812 BFGS: 22 10:48:43 -198.963969 24.300714 BFGS: 23 10:48:43 -200.024877 25.496975 BFGS: 24 10:48:43 -201.074165 26.497461 BFGS: 25 10:48:43 -202.094026 27.276927 BFGS: 26 10:48:43 -203.053722 27.834832 BFGS: 27 10:48:43 -203.926102 28.194767 BFGS: 28 10:48:43 -204.738655 28.435821 BFGS: 29 10:48:43 -205.547847 28.619540 BFGS: 30 10:48:43 -206.382682 28.765098 BFGS: 31 10:48:43 -207.244442 28.874707 BFGS: 32 10:48:43 -208.122476 28.949593 BFGS: 33 10:48:43 -209.007270 28.995331 BFGS: 34 10:48:43 -209.853137 29.002487 BFGS: 35 10:48:44 -210.618819 29.045318 BFGS: 36 10:48:44 -211.382587 29.091198 BFGS: 37 10:48:44 -212.173304 29.098984 BFGS: 38 10:48:44 -212.986737 29.071721 BFGS: 39 10:48:44 -213.818554 29.008764 BFGS: 40 10:48:44 -214.663136 28.936546 BFGS: 41 10:48:44 -215.517781 28.847367 BFGS: 42 10:48:44 -216.380021 28.747163 BFGS: 43 10:48:44 -217.247754 28.638717 BFGS: 44 10:48:44 -218.119839 28.519995 BFGS: 45 10:48:44 -218.995785 28.394379 BFGS: 46 10:48:44 -219.875265 28.259430 BFGS: 47 10:48:44 -220.757625 28.117051 BFGS: 48 10:48:44 -221.642053 27.966284 BFGS: 49 10:48:44 -222.526816 27.810874 BFGS: 50 10:48:44 -223.416362 27.647607 BFGS: 51 10:48:44 -224.309098 27.472204 BFGS: 52 10:48:44 -225.205907 27.291587 BFGS: 53 10:48:44 -226.106447 27.092372 BFGS: 54 10:48:44 -227.010803 26.899558 BFGS: 55 10:48:44 -227.918162 26.693304 BFGS: 56 10:48:44 -228.829910 26.482496 BFGS: 57 10:48:45 -229.741995 26.268772 BFGS: 58 10:48:45 -230.658244 26.069975 BFGS: 59 10:48:45 -231.575805 25.849340 BFGS: 60 10:48:45 -232.495958 25.647480 BFGS: 61 10:48:45 -233.416461 25.427275 BFGS: 62 10:48:45 -234.339094 25.241964 BFGS: 63 10:48:45 -235.260615 25.032035 BFGS: 64 10:48:45 -236.186347 24.866956 BFGS: 65 10:48:45 -237.109860 24.662256 BFGS: 66 10:48:45 -238.036997 24.514126 BFGS: 67 10:48:45 -238.960822 24.335240 BFGS: 68 10:48:45 -239.885912 24.194355 BFGS: 69 10:48:45 -240.809476 24.043225 BFGS: 70 10:48:45 -241.732676 23.896797 BFGS: 71 10:48:45 -242.655909 23.745228 BFGS: 72 10:48:45 -243.578338 23.589910 BFGS: 73 10:48:45 -244.500151 23.449721 BFGS: 74 10:48:45 -245.423429 23.300851 BFGS: 75 10:48:45 -246.347321 23.145291 BFGS: 76 10:48:45 -247.276445 22.996239 BFGS: 77 10:48:45 -248.206753 22.847208 BFGS: 78 10:48:45 -249.141350 22.704904 BFGS: 79 10:48:45 -250.084231 22.574785 BFGS: 80 10:48:45 -251.034755 22.454028 BFGS: 81 10:48:45 -251.994613 22.344507 BFGS: 82 10:48:46 -252.964542 22.253557 BFGS: 83 10:48:46 -253.944280 22.182809 BFGS: 84 10:48:46 -254.930479 22.181414 BFGS: 85 10:48:46 -255.921295 22.226493 BFGS: 86 10:48:46 -256.903752 22.274750 BFGS: 87 10:48:46 -257.869218 22.390203 BFGS: 88 10:48:46 -258.831289 22.488649 BFGS: 89 10:48:46 -259.792245 22.599836 BFGS: 90 10:48:46 -260.756688 22.683859 BFGS: 91 10:48:46 -261.724558 22.783673 BFGS: 92 10:48:46 -262.703843 22.857222 BFGS: 93 10:48:46 -263.699686 22.999300 BFGS: 94 10:48:46 -264.717016 23.136888 BFGS: 95 10:48:46 -265.764342 23.285609 BFGS: 96 10:48:46 -266.847141 23.417325 BFGS: 97 10:48:46 -267.974510 23.579213 BFGS: 98 10:48:46 -269.154096 23.719002 BFGS: 99 10:48:46 -270.389983 23.878048 BFGS: 100 10:48:46 -271.659050 24.032774 BFGS: 101 10:48:46 -272.988011 24.180514 BFGS: 102 10:48:46 -274.363470 24.308541 BFGS: 103 10:48:46 -275.766339 24.428287 BFGS: 104 10:48:46 -277.265890 24.559363 BFGS: 105 10:48:46 -278.816162 24.598450 BFGS: 106 10:48:46 -280.476840 24.585204 BFGS: 107 10:48:46 -282.333207 24.473141 BFGS: 108 10:48:46 -284.443478 24.783640 BFGS: 109 10:48:46 -286.857130 25.291241 BFGS: 110 10:48:46 -289.569369 25.447655 BFGS: 111 10:48:47 -292.476414 25.208490 BFGS: 112 10:48:47 -295.155186 25.008406 BFGS: 113 10:48:47 -297.540443 25.148478 BFGS: 114 10:48:47 -299.921871 24.758918 BFGS: 115 10:48:47 -303.046443 24.621880 BFGS: 116 10:48:47 -305.287529 24.310204 BFGS: 117 10:48:47 -308.014650 23.744119 BFGS: 118 10:48:47 -310.210300 23.619667 BFGS: 119 10:48:47 -312.574969 23.405497 BFGS: 120 10:48:47 -314.950515 23.161108 BFGS: 121 10:48:47 -317.357557 22.873513 BFGS: 122 10:48:47 -319.828839 22.450565 BFGS: 123 10:48:47 -322.364729 22.265834 BFGS: 124 10:48:47 -324.621657 23.034057 BFGS: 125 10:48:47 -326.405014 25.598612 BFGS: 126 10:48:47 -327.906694 25.448543 BFGS: 127 10:48:47 -329.342781 27.370427 BFGS: 128 10:48:48 -330.754912 28.463063 BFGS: 129 10:48:48 -332.163077 29.569761 BFGS: 130 10:48:48 -333.569425 30.738348 BFGS: 131 10:48:48 -334.980384 31.969873 BFGS: 132 10:48:48 -336.396016 33.114709 BFGS: 133 10:48:48 -337.819135 34.291458 BFGS: 134 10:48:48 -339.238436 35.476105 BFGS: 135 10:48:48 -340.643832 36.414973 BFGS: 136 10:48:48 -342.104508 36.811262 BFGS: 137 10:48:48 -343.615692 37.710083 BFGS: 138 10:48:48 -345.009407 38.417175 BFGS: 139 10:48:48 -346.259603 39.190701 BFGS: 140 10:48:48 -347.415021 40.299551 BFGS: 141 10:48:49 -348.519771 41.230878 BFGS: 142 10:48:49 -349.590465 42.112640 BFGS: 143 10:48:49 -350.635789 42.750103 BFGS: 144 10:48:49 -351.668636 43.527838 BFGS: 145 10:48:49 -352.684501 43.962384 BFGS: 146 10:48:49 -353.696027 44.632284 BFGS: 147 10:48:49 -354.693121 45.073650 BFGS: 148 10:48:49 -355.681996 45.597756 BFGS: 149 10:48:49 -356.664795 46.045722 BFGS: 150 10:48:49 -357.643370 46.565379 BFGS: 151 10:48:49 -358.634786 46.925398 BFGS: 152 10:48:49 -359.640787 47.521264 BFGS: 153 10:48:49 -360.717794 47.440031 BFGS: 154 10:48:49 -361.806075 46.901615 BFGS: 155 10:48:50 -362.936638 47.218892 BFGS: 156 10:48:50 -364.160757 47.474123 BFGS: 157 10:48:50 -365.486366 47.976762 BFGS: 158 10:48:50 -366.958418 48.120783 BFGS: 159 10:48:50 -368.553276 48.726800 BFGS: 160 10:48:50 -370.360094 48.458001 BFGS: 161 10:48:50 -372.265238 50.014267 BFGS: 162 10:48:50 -374.066233 53.280323 BFGS: 163 10:48:50 -376.468888 52.309963 BFGS: 164 10:48:50 -378.974333 55.102969 BFGS: 165 10:48:50 -381.539199 56.930277 BFGS: 166 10:48:51 -384.096730 58.837908 BFGS: 167 10:48:51 -386.676314 60.739315 BFGS: 168 10:48:51 -389.372465 62.618641 BFGS: 169 10:48:51 -392.055601 64.281168 BFGS: 170 10:48:51 -394.617464 65.531652 BFGS: 171 10:48:51 -397.072830 66.294906 BFGS: 172 10:48:51 -399.438802 66.627261 BFGS: 173 10:48:51 -401.726775 66.504080 BFGS: 174 10:48:51 -403.930019 66.023544 BFGS: 175 10:48:51 -406.031426 65.156864 BFGS: 176 10:48:51 -408.021345 64.020577 BFGS: 177 10:48:51 -409.889376 62.662174 BFGS: 178 10:48:52 -411.649753 61.175202 BFGS: 179 10:48:52 -413.303448 59.799188 BFGS: 180 10:48:52 -414.865182 61.478033 BFGS: 181 10:48:52 -416.350562 63.200624 BFGS: 182 10:48:52 -417.781625 64.993996 BFGS: 183 10:48:52 -419.171176 66.848583 BFGS: 184 10:48:52 -420.553698 68.817467 BFGS: 185 10:48:52 -421.928728 70.889662 BFGS: 186 10:48:52 -423.338402 73.139448 BFGS: 187 10:48:52 -424.790631 75.581352 BFGS: 188 10:48:52 -426.340610 78.318474 BFGS: 189 10:48:52 -427.948497 81.043177 BFGS: 190 10:48:52 -429.600724 83.620781 BFGS: 191 10:48:52 -431.253636 85.865117 BFGS: 192 10:48:52 -432.942783 87.956005 BFGS: 193 10:48:52 -434.633184 89.741645 BFGS: 194 10:48:53 -436.369304 91.428674 BFGS: 195 10:48:53 -438.104971 92.849536 BFGS: 196 10:48:53 -439.896142 94.180742 BFGS: 197 10:48:53 -441.687254 95.306624 BFGS: 198 10:48:53 -443.539850 96.280534 BFGS: 199 10:48:53 -445.381711 97.130090 BFGS: 200 10:48:53 -447.282854 97.744710 BFGS: 201 10:48:53 -449.163044 98.336390 BFGS: 202 10:48:53 -451.064917 98.623898 BFGS: 203 10:48:53 -452.928852 98.940342 BFGS: 204 10:48:53 -454.812840 98.911771 BFGS: 205 10:48:53 -456.642854 98.929918 BFGS: 206 10:48:53 -458.462301 98.612125 BFGS: 207 10:48:53 -460.219699 98.350877 BFGS: 208 10:48:53 -461.952510 97.763559 BFGS: 209 10:48:53 -463.620638 97.249925 BFGS: 210 10:48:53 -465.269739 96.429666 BFGS: 211 10:48:53 -466.896605 95.776904 BFGS: 212 10:48:54 -468.549211 94.792405 BFGS: 213 10:48:54 -470.215142 94.145305 BFGS: 214 10:48:54 -471.940556 93.016452 BFGS: 215 10:48:54 -473.661740 92.437457 BFGS: 216 10:48:54 -475.463380 91.149025 BFGS: 217 10:48:54 -477.264815 90.599366 BFGS: 218 10:48:54 -479.142433 89.215410 BFGS: 219 10:48:54 -481.025758 88.604647 BFGS: 220 10:48:54 -482.983899 87.261133 BFGS: 221 10:48:54 -484.958581 86.430351 BFGS: 222 10:48:54 -487.012556 85.524215 BFGS: 223 10:48:54 -489.095193 84.161921 BFGS: 224 10:48:54 -491.349561 84.251891 BFGS: 225 10:48:54 -493.531257 82.171549 BFGS: 226 10:48:54 -495.816435 83.516188 BFGS: 227 10:48:55 -498.478675 81.723281 BFGS: 228 10:48:55 -501.385169 80.799984 BFGS: 229 10:48:55 -504.562745 81.592014 BFGS: 230 10:48:55 -507.067760 79.685696 BFGS: 231 10:48:55 -509.367409 80.946638 BFGS: 232 10:48:55 -511.328535 79.489860 BFGS: 233 10:48:55 -513.170724 79.470381 BFGS: 234 10:48:55 -514.899400 78.658575 BFGS: 235 10:48:55 -516.598612 78.223624 BFGS: 236 10:48:55 -518.267933 77.462536 BFGS: 237 10:48:55 -519.952526 76.679227 BFGS: 238 10:48:55 -521.629488 75.340989 BFGS: 239 10:48:55 -523.336178 73.402217 BFGS: 240 10:48:55 -525.042721 70.204937 BFGS: 241 10:48:55 -526.835073 65.038339 BFGS: 242 10:48:56 -528.509730 56.917896 BFGS: 243 10:48:56 -529.618078 50.376557 BFGS: 244 10:48:56 -530.568427 44.936681 BFGS: 245 10:48:56 -531.398346 40.715128 BFGS: 246 10:48:56 -532.126349 37.337882 BFGS: 247 10:48:56 -532.759264 34.766147 BFGS: 248 10:48:56 -533.307394 32.831077 BFGS: 249 10:48:56 -533.780649 31.474199 BFGS: 250 10:48:56 -534.201315 30.565161 BFGS: 251 10:48:56 -534.602495 30.021134 BFGS: 252 10:48:57 -535.032057 29.641744 BFGS: 253 10:48:57 -535.538156 29.264934 BFGS: 254 10:48:57 -536.152999 28.554744 BFGS: 255 10:48:57 -536.892054 27.175770 BFGS: 256 10:48:57 -537.756602 24.784670 BFGS: 257 10:48:57 -538.698743 22.272277 BFGS: 258 10:48:57 -539.664467 25.666722 BFGS: 259 10:48:57 -540.553364 31.727560 BFGS: 260 10:48:57 -541.392909 38.709365 BFGS: 261 10:48:57 -542.086061 43.732951 BFGS: 262 10:48:57 -542.860765 50.160175 BFGS: 263 10:48:58 -543.599530 55.038370 BFGS: 264 10:48:58 -544.272652 58.678172 BFGS: 265 10:48:58 -544.906072 61.317143 BFGS: 266 10:48:58 -545.513086 63.347668 BFGS: 267 10:48:58 -546.103242 64.972919 BFGS: 268 10:48:58 -546.682907 66.324499 BFGS: 269 10:48:58 -547.256090 67.492969 BFGS: 270 10:48:58 -547.823835 68.552610 BFGS: 271 10:48:58 -548.389865 69.415245 BFGS: 272 10:48:58 -548.959108 70.241421 BFGS: 273 10:48:58 -549.534594 70.939935 BFGS: 274 10:48:58 -550.117495 71.581382 BFGS: 275 10:48:58 -550.716011 72.123707 BFGS: 276 10:48:58 -551.333874 72.645666 BFGS: 277 10:48:59 -551.984688 72.998851 BFGS: 278 10:48:59 -552.680742 73.384003 BFGS: 279 10:48:59 -553.446207 73.413312 BFGS: 280 10:48:59 -554.318900 73.793964 BFGS: 281 10:48:59 -555.307296 73.287161 BFGS: 282 10:48:59 -556.533612 74.445985 BFGS: 283 10:48:59 -557.785840 72.565133 BFGS: 284 10:48:59 -558.936324 74.897315 BFGS: 285 10:48:59 -560.397209 73.471991 BFGS: 286 10:48:59 -561.430168 74.641234 BFGS: 287 10:48:59 -562.550684 75.228299 BFGS: 288 10:49:00 -563.537082 76.089440 BFGS: 289 10:49:00 -564.523767 77.184291 BFGS: 290 10:49:00 -565.449438 78.049051 BFGS: 291 10:49:00 -566.355981 79.202033 BFGS: 292 10:49:00 -567.227482 80.125690 BFGS: 293 10:49:00 -568.085200 81.166922 BFGS: 294 10:49:00 -568.924814 82.081582 BFGS: 295 10:49:00 -569.755158 82.988450 BFGS: 296 10:49:00 -570.576041 83.823950 BFGS: 297 10:49:00 -571.388022 84.586690 BFGS: 298 10:49:00 -572.193600 85.262510 BFGS: 299 10:49:00 -572.993474 85.849393 BFGS: 300 10:49:01 -573.782792 86.328230 BFGS: 301 10:49:01 -574.560428 86.689259 BFGS: 302 10:49:01 -575.329175 86.945694 BFGS: 303 10:49:01 -576.088204 87.064504 BFGS: 304 10:49:01 -576.839803 87.018543 BFGS: 305 10:49:01 -577.585434 86.820620 BFGS: 306 10:49:01 -578.324349 86.436924 BFGS: 307 10:49:01 -579.059827 85.889551 BFGS: 308 10:49:01 -579.792107 85.132100 BFGS: 309 10:49:01 -580.523344 84.176377 BFGS: 310 10:49:02 -581.254814 82.993848 BFGS: 311 10:49:02 -581.986957 81.559471 BFGS: 312 10:49:02 -582.721714 79.897402 BFGS: 313 10:49:02 -583.462113 77.973592 BFGS: 314 10:49:02 -584.209417 76.534375 BFGS: 315 10:49:02 -584.968255 75.564163 BFGS: 316 10:49:02 -585.743408 74.459990 BFGS: 317 10:49:02 -586.539593 74.188517 BFGS: 318 10:49:02 -587.363168 74.564686 BFGS: 319 10:49:02 -588.223830 74.891075 BFGS: 320 10:49:02 -589.131248 75.159076 BFGS: 321 10:49:03 -590.086343 75.352598 BFGS: 322 10:49:03 -591.088386 75.458838 BFGS: 323 10:49:03 -592.145003 75.466968 BFGS: 324 10:49:03 -593.258134 75.378385 BFGS: 325 10:49:03 -594.439391 75.153494 BFGS: 326 10:49:03 -595.690698 74.852116 BFGS: 327 10:49:03 -597.021494 74.348039 BFGS: 328 10:49:03 -598.424925 73.823284 BFGS: 329 10:49:04 -599.925334 72.992180 BFGS: 330 10:49:04 -601.486805 72.382387 BFGS: 331 10:49:04 -603.204277 70.866224 BFGS: 332 10:49:04 -604.904881 70.528514 BFGS: 333 10:49:04 -606.954163 67.128045 BFGS: 334 10:49:04 -608.688959 67.957239 BFGS: 335 10:49:04 -611.192088 61.224261 BFGS: 336 10:49:04 -613.145178 61.083844 BFGS: 337 10:49:04 -615.927975 53.889492 BFGS: 338 10:49:05 -618.548006 51.402132 BFGS: 339 10:49:05 -621.434463 50.611369 BFGS: 340 10:49:05 -623.408083 49.485421 BFGS: 341 10:49:05 -624.917151 48.165011 BFGS: 342 10:49:05 -626.235183 46.597270 BFGS: 343 10:49:05 -627.413437 44.894813 BFGS: 344 10:49:05 -628.513538 43.040818 BFGS: 345 10:49:06 -629.555821 41.118366 BFGS: 346 10:49:06 -630.561986 39.130761 BFGS: 347 10:49:06 -631.545632 37.150307 BFGS: 348 10:49:06 -632.515486 35.187648 BFGS: 349 10:49:06 -633.481774 33.299457 BFGS: 350 10:49:06 -634.446011 31.495230 BFGS: 351 10:49:06 -635.418788 29.793626 BFGS: 352 10:49:06 -636.398119 28.224175 BFGS: 353 10:49:06 -637.390312 26.775584 BFGS: 354 10:49:06 -638.394262 25.461981 BFGS: 355 10:49:06 -639.415798 24.278360 BFGS: 356 10:49:06 -640.447450 23.235667 BFGS: 357 10:49:07 -641.491419 22.324393 BFGS: 358 10:49:07 -642.534889 21.541637 BFGS: 359 10:49:07 -643.563661 20.897209 BFGS: 360 10:49:07 -644.554364 20.367986 BFGS: 361 10:49:07 -645.477804 19.937532 BFGS: 362 10:49:07 -646.325189 19.768044 BFGS: 363 10:49:07 -647.126175 20.862004 BFGS: 364 10:49:07 -647.926860 21.758195 BFGS: 365 10:49:07 -648.773419 22.102975 BFGS: 366 10:49:07 -649.700430 21.523594 BFGS: 367 10:49:08 -650.719170 19.812165 BFGS: 368 10:49:08 -651.741299 16.297040 BFGS: 369 10:49:08 -652.481496 15.338937 BFGS: 370 10:49:08 -652.916356 14.416095 BFGS: 371 10:49:08 -653.199210 13.551943 BFGS: 372 10:49:08 -653.404062 12.177832 BFGS: 373 10:49:08 -653.542902 11.372800 BFGS: 374 10:49:08 -653.641459 10.995458 BFGS: 375 10:49:08 -653.754924 10.734851 BFGS: 376 10:49:08 -653.925999 11.961195 BFGS: 377 10:49:08 -654.126225 12.900220 BFGS: 378 10:49:09 -654.304132 13.314529 BFGS: 379 10:49:09 -654.407805 10.783087 BFGS: 380 10:49:09 -654.474766 9.736214 BFGS: 381 10:49:09 -654.524101 6.718286 BFGS: 382 10:49:09 -654.557622 7.016046 BFGS: 383 10:49:09 -654.579681 6.577989 BFGS: 384 10:49:09 -654.606840 6.990364 BFGS: 385 10:49:09 -654.625790 7.332904 BFGS: 386 10:49:09 -654.658916 7.776073 BFGS: 387 10:49:09 -654.675702 7.709942 BFGS: 388 10:49:09 -654.704247 6.539520 BFGS: 389 10:49:09 -654.716010 6.012421 BFGS: 390 10:49:10 -654.728458 5.565119 BFGS: 391 10:49:10 -654.734324 5.727342 BFGS: 392 10:49:10 -654.751389 6.420005 BFGS: 393 10:49:10 -654.773012 7.108625 BFGS: 394 10:49:10 -654.843453 9.176619 BFGS: 395 10:49:10 -654.963050 12.314446 BFGS: 396 10:49:10 -655.104305 15.233643 BFGS: 397 10:49:10 -655.255927 17.880803 BFGS: 398 10:49:10 -655.336571 19.075506 BFGS: 399 10:49:10 -655.362988 18.569039 BFGS: 400 10:49:10 -655.471713 16.464087 BFGS: 401 10:49:11 -655.621732 14.932991 BFGS: 402 10:49:11 -656.043755 13.298849 BFGS: 403 10:49:11 -656.511606 13.301872 BFGS: 404 10:49:11 -656.973138 13.835816 BFGS: 405 10:49:11 -657.402158 16.609611 BFGS: 406 10:49:11 -657.612586 16.040301 BFGS: 407 10:49:11 -657.745472 18.888648 BFGS: 408 10:49:11 -657.819093 19.932103 BFGS: 409 10:49:11 -657.890645 20.335165 BFGS: 410 10:49:11 -657.926001 19.725846 BFGS: 411 10:49:11 -657.952767 20.340220 BFGS: 412 10:49:11 -657.963169 20.879604 BFGS: 413 10:49:12 -657.971826 21.812034 BFGS: 414 10:49:12 -657.972862 21.851785 BFGS: 415 10:49:12 -657.975089 21.898926 BFGS: 416 10:49:12 -657.977495 21.916578 BFGS: 417 10:49:12 -657.986215 22.077244 BFGS: 418 10:49:12 -658.004007 22.164149 BFGS: 419 10:49:12 -658.055012 22.468911 BFGS: 420 10:49:12 -658.176632 22.678025 BFGS: 421 10:49:12 -658.483677 22.858302 BFGS: 422 10:49:12 -658.935184 22.143208 BFGS: 423 10:49:12 -659.488239 20.777777 BFGS: 424 10:49:13 -660.195989 19.067027 BFGS: 425 10:49:13 -661.016786 16.289291 BFGS: 426 10:49:13 -661.927243 11.151085 BFGS: 427 10:49:13 -662.630440 5.898464 BFGS: 428 10:49:13 -662.833501 2.786210 BFGS: 429 10:49:13 -662.810707 6.791802 BFGS: 430 10:49:13 -662.862510 3.398039 BFGS: 431 10:49:13 -662.868507 3.300349 BFGS: 432 10:49:13 -662.878075 3.364444 BFGS: 433 10:49:13 -662.880445 3.569413 BFGS: 434 10:49:13 -662.883665 4.099931 BFGS: 435 10:49:13 -662.884122 4.287565 BFGS: 436 10:49:14 -662.884335 4.370385 BFGS: 437 10:49:14 -662.884437 4.442703 BFGS: 438 10:49:14 -662.884483 4.482550 BFGS: 439 10:49:14 -662.884511 4.526153 BFGS: 440 10:49:14 -662.884514 4.608359 BFGS: 441 10:49:14 -662.884528 4.568428 BFGS: 442 10:49:14 -662.884532 4.556615 BFGS: 443 10:49:14 -662.884537 4.538660 BFGS: 444 10:49:14 -662.884540 4.534628 BFGS: 445 10:49:14 -662.884548 4.528933 BFGS: 446 10:49:14 -662.884561 4.526686 BFGS: 447 10:49:14 -662.884598 4.525642 BFGS: 448 10:49:15 -662.884687 4.526351 BFGS: 449 10:49:15 -662.884921 4.528942 BFGS: 450 10:49:15 -662.885527 4.534664 BFGS: 451 10:49:15 -662.887170 4.551162 BFGS: 452 10:49:15 -662.894208 4.649530 BFGS: 453 10:49:15 -662.975243 5.199999 BFGS: 454 10:49:15 -663.336328 5.228894 BFGS: 455 10:49:15 -664.183339 5.557727 BFGS: 456 10:49:15 -665.558304 6.647689 BFGS: 457 10:49:15 -667.429565 7.416790 BFGS: 458 10:49:15 -669.642526 10.177049 BFGS: 459 10:49:15 -671.950874 12.660938 BFGS: 460 10:49:16 -673.994464 15.054924 BFGS: 461 10:49:16 -675.464020 16.269274 BFGS: 462 10:49:16 -676.212408 13.846687 BFGS: 463 10:49:16 -676.487913 7.832776 BFGS: 464 10:49:16 -676.571859 3.664493 BFGS: 465 10:49:16 -676.583893 5.539596 BFGS: 466 10:49:16 -676.598859 5.490476 BFGS: 467 10:49:16 -676.615594 4.735019 BFGS: 468 10:49:16 -676.631205 5.044685 BFGS: 469 10:49:16 -676.650502 5.630431 BFGS: 470 10:49:16 -676.663460 5.114025 BFGS: 471 10:49:17 -676.689488 4.695355 BFGS: 472 10:49:17 -676.724960 3.222275 BFGS: 473 10:49:17 -676.759099 2.375875 BFGS: 474 10:49:17 -676.784881 2.408318 BFGS: 475 10:49:17 -676.792184 2.542542 BFGS: 476 10:49:17 -676.793679 2.522193 BFGS: 477 10:49:17 -676.794400 2.481607 BFGS: 478 10:49:17 -676.794773 2.457200 BFGS: 479 10:49:17 -676.795048 2.432369 BFGS: 480 10:49:17 -676.795379 2.411172 BFGS: 481 10:49:17 -676.796031 2.378877 BFGS: 482 10:49:18 -676.797329 2.457980 BFGS: 483 10:49:18 -676.800513 2.662634 BFGS: 484 10:49:18 -676.807600 2.895017 BFGS: 485 10:49:18 -676.820031 3.059353 BFGS: 486 10:49:18 -676.833664 3.101793 BFGS: 487 10:49:18 -676.848321 3.075585 BFGS: 488 10:49:18 -676.863665 3.005579 BFGS: 489 10:49:18 -676.879372 2.904496 BFGS: 490 10:49:18 -676.895160 2.780603 BFGS: 491 10:49:18 -676.910774 2.638940 BFGS: 492 10:49:18 -676.925991 2.483281 BFGS: 493 10:49:18 -676.940615 2.316432 BFGS: 494 10:49:19 -676.954480 2.140585 BFGS: 495 10:49:19 -676.967448 1.957444 BFGS: 496 10:49:19 -676.979403 1.768340 BFGS: 497 10:49:19 -676.990253 1.574300 BFGS: 498 10:49:19 -676.999922 1.376103 BFGS: 499 10:49:19 -677.008346 1.174327 BFGS: 500 10:49:19 -677.015473 0.969368 BFGS: 501 10:49:19 -677.021258 0.761453 BFGS: 502 10:49:19 -677.025663 0.550613 BFGS: 503 10:49:19 -677.028647 0.336570 BFGS: 504 10:49:19 -677.030171 0.118345 BFGS: 505 10:49:20 -677.030368 0.012053 BFGS: 506 10:49:20 -677.030369 0.008035 BFGS: 507 10:49:20 -677.030370 0.001198 BFGS: 508 10:49:20 -677.030370 0.000511 BFGS: 509 10:49:20 -677.030370 0.000049 BFGS: 510 10:49:20 -677.030370 0.000006 BFGS: 511 10:49:20 -677.030370 0.000001 BFGS: 512 10:49:20 -677.030370 0.000000 BFGS: 513 10:49:20 -677.030370 0.000000 BFGS: 514 10:49:20 -677.030370 0.000000 BFGS: 515 10:49:20 -677.030370 0.000000 BFGS: 516 10:49:20 -677.030370 0.000000 BFGS: 517 10:49:21 -677.030370 0.000000 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