element(s): ['B', 'N'] AFLOW prototype label: AB_tP8_131_j_l Parameter names: ['a', 'c/a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1294', '0.28730256', '0.71602778', '0.71577242'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'N'] representative atom coordinates = [[0.71602778 0. 0. ] [0.71577242 0. 0.5 ]] spacegroup = 131 cell = [[9.1294, 0, 0], [0, 9.1294, 0], [0, 0, 2.6229]] ========================================= Step Time Energy fmax BFGS: 0 15:59:39 95.992640 332.080914 BFGS: 1 15:59:39 80.209993 299.695875 BFGS: 2 15:59:39 65.952792 270.249084 BFGS: 3 15:59:39 52.299674 241.752147 BFGS: 4 15:59:39 38.529039 212.596107 BFGS: 5 15:59:39 24.853917 183.194007 BFGS: 6 15:59:39 11.616987 154.236585 BFGS: 7 15:59:39 -0.805688 126.490241 BFGS: 8 15:59:40 -12.066010 100.667843 BFGS: 9 15:59:40 -21.885843 77.341836 BFGS: 10 15:59:40 -30.080612 56.897860 BFGS: 11 15:59:40 -36.567263 39.522483 BFGS: 12 15:59:40 -41.360145 25.216498 BFGS: 13 15:59:40 -44.558413 13.825495 BFGS: 14 15:59:40 -46.328825 5.080645 BFGS: 15 15:59:40 -46.874240 1.294536 BFGS: 16 15:59:40 -46.910797 1.403662 BFGS: 17 15:59:40 -46.952006 2.128156 BFGS: 18 15:59:40 -47.042630 3.041584 BFGS: 19 15:59:40 -47.137051 3.672259 BFGS: 20 15:59:40 -47.232982 4.264240 BFGS: 21 15:59:40 -47.333254 4.820098 BFGS: 22 15:59:40 -47.440824 5.342408 BFGS: 23 15:59:40 -47.558820 5.833818 BFGS: 24 15:59:40 -47.690592 6.297088 BFGS: 25 15:59:40 -47.839785 6.735088 BFGS: 26 15:59:40 -48.010440 7.150767 BFGS: 27 15:59:40 -48.207122 7.547123 BFGS: 28 15:59:40 -48.436616 7.927183 BFGS: 29 15:59:40 -48.704147 8.294188 BFGS: 30 15:59:40 -49.016814 8.651067 BFGS: 31 15:59:40 -49.383570 9.000978 BFGS: 32 15:59:40 -49.815349 9.347196 BFGS: 33 15:59:40 -50.325615 9.693186 BFGS: 34 15:59:40 -50.931048 10.042678 BFGS: 35 15:59:40 -51.652406 10.399763 BFGS: 36 15:59:40 -52.515580 10.768991 BFGS: 37 15:59:40 -53.552874 11.155468 BFGS: 38 15:59:40 -54.804570 11.563117 BFGS: 39 15:59:40 -56.322909 12.002640 BFGS: 40 15:59:40 -58.172491 12.506656 BFGS: 41 15:59:40 -60.426403 13.028569 BFGS: 42 15:59:40 -63.175135 13.600859 BFGS: 43 15:59:40 -66.393524 14.204543 BFGS: 44 15:59:40 -70.143543 14.838099 BFGS: 45 15:59:41 -74.487269 15.496069 BFGS: 46 15:59:41 -79.471783 16.324758 BFGS: 47 15:59:41 -85.090624 18.013786 BFGS: 48 15:59:41 -91.220893 19.793504 BFGS: 49 15:59:41 -97.443552 21.553076 BFGS: 50 15:59:41 -102.710745 23.044374 BFGS: 51 15:59:41 -104.622207 23.654036 BFGS: 52 15:59:41 -105.130109 23.428439 BFGS: 53 15:59:41 -105.671011 23.187453 BFGS: 54 15:59:41 -106.223805 22.934718 BFGS: 55 15:59:41 -106.752808 22.690129 BFGS: 56 15:59:41 -107.272110 22.418838 BFGS: 57 15:59:41 -107.820330 22.144241 BFGS: 58 15:59:42 -108.365114 21.850119 BFGS: 59 15:59:42 -108.915816 21.552888 BFGS: 60 15:59:42 -109.466643 21.243839 BFGS: 61 15:59:42 -110.017872 20.923227 BFGS: 62 15:59:42 -110.568667 20.591003 BFGS: 63 15:59:42 -111.118586 20.247341 BFGS: 64 15:59:42 -111.655300 19.910896 BFGS: 65 15:59:42 -112.192437 19.558976 BFGS: 66 15:59:42 -112.724583 19.195766 BFGS: 67 15:59:42 -113.252333 18.820241 BFGS: 68 15:59:42 -113.759038 18.445866 BFGS: 69 15:59:42 -114.246562 18.072721 BFGS: 70 15:59:42 -114.719611 17.937088 BFGS: 71 15:59:42 -115.180900 17.880084 BFGS: 72 15:59:42 -115.632703 17.822777 BFGS: 73 15:59:42 -116.077624 17.765064 BFGS: 74 15:59:42 -116.521105 17.706659 BFGS: 75 15:59:42 -116.992024 17.669848 BFGS: 76 15:59:42 -117.537904 17.600310 BFGS: 77 15:59:42 -118.057325 17.529573 BFGS: 78 15:59:42 -118.562815 17.458515 BFGS: 79 15:59:42 -119.059020 17.386803 BFGS: 80 15:59:42 -119.547083 17.314270 BFGS: 81 15:59:42 -120.027570 17.240703 BFGS: 82 15:59:42 -120.500454 17.423778 BFGS: 83 15:59:42 -120.965438 17.903501 BFGS: 84 15:59:42 -121.422070 18.436252 BFGS: 85 15:59:42 -121.869833 19.022290 BFGS: 86 15:59:42 -122.309276 19.664941 BFGS: 87 15:59:43 -122.738844 20.356431 BFGS: 88 15:59:43 -123.160594 21.097402 BFGS: 89 15:59:43 -123.575667 21.902019 BFGS: 90 15:59:43 -123.983128 22.750571 BFGS: 91 15:59:43 -124.383098 23.632615 BFGS: 92 15:59:43 -124.778214 24.538300 BFGS: 93 15:59:43 -125.180074 25.446879 BFGS: 94 15:59:43 -125.580561 26.401301 BFGS: 95 15:59:43 -125.993660 27.353723 BFGS: 96 15:59:43 -126.420331 28.311101 BFGS: 97 15:59:43 -126.873246 29.242939 BFGS: 98 15:59:43 -127.361642 30.146270 BFGS: 99 15:59:43 -127.888793 31.049269 BFGS: 100 15:59:43 -128.466153 31.939127 BFGS: 101 15:59:43 -129.094294 32.840362 BFGS: 102 15:59:43 -129.786108 33.738840 BFGS: 103 15:59:43 -130.547664 34.648214 BFGS: 104 15:59:43 -131.384513 37.164756 BFGS: 105 15:59:43 -132.301126 40.672234 BFGS: 106 15:59:43 -133.303419 44.455900 BFGS: 107 15:59:43 -134.387889 48.660656 BFGS: 108 15:59:43 -135.571868 53.307265 BFGS: 109 15:59:43 -136.882342 58.363867 BFGS: 110 15:59:43 -138.371553 63.633724 BFGS: 111 15:59:43 -140.080211 69.318706 BFGS: 112 15:59:43 -142.188896 74.934717 BFGS: 113 15:59:43 -145.125353 79.176660 BFGS: 114 15:59:43 -149.987379 77.798077 BFGS: 115 15:59:43 -156.588897 60.410483 BFGS: 116 15:59:43 -163.541059 26.171127 BFGS: 117 15:59:44 -165.994965 7.354378 BFGS: 118 15:59:44 -166.306550 1.704728 BFGS: 119 15:59:44 -166.324109 1.853690 BFGS: 120 15:59:44 -166.325782 1.919560 BFGS: 121 15:59:44 -166.332126 2.050085 BFGS: 122 15:59:44 -166.344869 2.456550 BFGS: 123 15:59:44 -166.372623 2.968152 BFGS: 124 15:59:44 -166.412928 2.768268 BFGS: 125 15:59:44 -166.446444 3.055932 BFGS: 126 15:59:44 -166.457487 3.147497 BFGS: 127 15:59:45 -166.459320 2.895691 BFGS: 128 15:59:45 -166.460091 2.748225 BFGS: 129 15:59:45 -166.462090 2.505246 BFGS: 130 15:59:46 -166.467192 2.141749 BFGS: 131 15:59:46 -166.481412 1.559234 BFGS: 132 15:59:46 -166.522277 1.659276 BFGS: 133 15:59:46 -166.636529 3.096530 BFGS: 134 15:59:47 -166.777551 4.534799 BFGS: 135 15:59:47 -166.924074 6.183765 BFGS: 136 15:59:47 -167.070358 8.001680 BFGS: 137 15:59:48 -167.210973 9.853482 BFGS: 138 15:59:48 -167.340050 11.576764 BFGS: 139 15:59:48 -167.451145 13.301851 BFGS: 140 15:59:49 -167.537150 14.540756 BFGS: 141 15:59:49 -167.603366 15.116922 BFGS: 142 15:59:50 -167.672491 14.623774 BFGS: 143 15:59:50 -167.858412 14.282392 BFGS: 144 15:59:51 -168.366291 15.225971 BFGS: 145 15:59:51 -169.409096 14.199279 BFGS: 146 15:59:52 -170.364658 12.346064 BFGS: 147 15:59:52 -170.891761 10.456802 BFGS: 148 15:59:53 -171.449996 8.331196 BFGS: 149 15:59:53 -171.818292 6.021549 BFGS: 150 15:59:54 -172.088658 3.444847 BFGS: 151 15:59:54 -172.204731 1.023041 BFGS: 152 15:59:55 -172.210406 0.104378 BFGS: 153 15:59:55 -172.210649 0.087766 BFGS: 154 15:59:55 -172.210682 0.018789 BFGS: 155 15:59:56 -172.210683 0.000524 BFGS: 156 15:59:56 -172.210683 0.000010 BFGS: 157 15:59:56 -172.210683 0.000002 BFGS: 158 15:59:57 -172.210683 0.000000 BFGS: 159 15:59:57 -172.210683 0.000000 BFGS: 160 15:59:58 -172.210683 0.000000 Minimization converged after 160 steps. Maximum force component: 1.8871818576815928e-08 eV/Angstrom Maximum stress component: 8.249449191730395e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'N', 'N', 'N', 'N'] basis = [[7.23673794e-01 6.84978073e-33 0.00000000e+00] [2.76326206e-01 0.00000000e+00 2.61446988e-33] [0.00000000e+00 7.23673794e-01 5.00000000e-01] [0.00000000e+00 2.76326206e-01 5.00000000e-01] [6.90782611e-01 4.25165378e-34 5.00000000e-01] [3.09217389e-01 8.50330755e-34 5.00000000e-01] [1.27012526e-34 6.90782611e-01 1.84681123e-32] [2.10800667e-34 3.09217389e-01 0.00000000e+00]] cellpar = Cell([[3.623869761193133, 5.5375244350087646e-34, 6.066522698384302e-32], [-2.927983722939173e-34, 3.623869761193113, 7.429973441983814e-17], [6.012952668900996e-33, 2.558902197393439e-17, 3.0033812523752315]]) forces = [[-1.96154276e-09 7.14682295e-31 -3.28371028e-41] [ 1.96154276e-09 7.14682295e-31 3.28371321e-41] [-1.42936459e-30 -1.96154276e-09 -4.02172583e-26] [-1.58487078e-43 1.96154276e-09 4.02172583e-26] [ 1.88718186e-08 2.88374482e-42 3.15922821e-40] [-1.88718186e-08 -2.88374482e-42 -3.15922821e-40] [-1.42936459e-30 1.88718186e-08 3.86926463e-25] [ 1.42936459e-30 -1.88718186e-08 -3.86926463e-25]] stress = [ 5.65185791e-11 5.65185791e-11 -8.24944919e-10 1.30854578e-25 1.35899750e-32 -2.28380746e-48] energy per atom = -21.52633537832157 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0