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 13:42:44 95.992640 332.080914 BFGS: 1 13:42:44 80.209993 299.695875 BFGS: 2 13:42:44 65.952792 270.249084 BFGS: 3 13:42:44 52.299674 241.752147 BFGS: 4 13:42:44 38.529039 212.596107 BFGS: 5 13:42:44 24.853917 183.194007 BFGS: 6 13:42:44 11.616987 154.236585 BFGS: 7 13:42:44 -0.805688 126.490241 BFGS: 8 13:42:44 -12.066010 100.667843 BFGS: 9 13:42:44 -21.885843 77.341836 BFGS: 10 13:42:44 -30.080612 56.897860 BFGS: 11 13:42:44 -36.567263 39.522483 BFGS: 12 13:42:44 -41.360145 25.216498 BFGS: 13 13:42:44 -44.558413 13.825495 BFGS: 14 13:42:44 -46.328825 5.080645 BFGS: 15 13:42:44 -46.874240 1.294536 BFGS: 16 13:42:44 -46.910797 1.403662 BFGS: 17 13:42:44 -46.952006 2.128156 BFGS: 18 13:42:44 -47.042630 3.041584 BFGS: 19 13:42:44 -47.137051 3.672259 BFGS: 20 13:42:44 -47.232982 4.264240 BFGS: 21 13:42:44 -47.333254 4.820098 BFGS: 22 13:42:44 -47.440824 5.342408 BFGS: 23 13:42:44 -47.558820 5.833818 BFGS: 24 13:42:44 -47.690592 6.297088 BFGS: 25 13:42:44 -47.839785 6.735088 BFGS: 26 13:42:44 -48.010440 7.150767 BFGS: 27 13:42:44 -48.207122 7.547123 BFGS: 28 13:42:44 -48.436616 7.927183 BFGS: 29 13:42:44 -48.704147 8.294188 BFGS: 30 13:42:44 -49.016814 8.651067 BFGS: 31 13:42:44 -49.383570 9.000978 BFGS: 32 13:42:44 -49.815349 9.347196 BFGS: 33 13:42:44 -50.325615 9.693186 BFGS: 34 13:42:44 -50.931048 10.042678 BFGS: 35 13:42:44 -51.652406 10.399763 BFGS: 36 13:42:44 -52.515580 10.768991 BFGS: 37 13:42:44 -53.552874 11.155468 BFGS: 38 13:42:44 -54.804570 11.563117 BFGS: 39 13:42:44 -56.322909 12.002640 BFGS: 40 13:42:44 -58.172491 12.506656 BFGS: 41 13:42:44 -60.426403 13.028569 BFGS: 42 13:42:44 -63.175135 13.600859 BFGS: 43 13:42:44 -66.393524 14.204543 BFGS: 44 13:42:44 -70.143543 14.838099 BFGS: 45 13:42:44 -74.487269 15.496069 BFGS: 46 13:42:44 -79.471783 16.324758 BFGS: 47 13:42:44 -85.090624 18.013786 BFGS: 48 13:42:44 -91.220893 19.793504 BFGS: 49 13:42:44 -97.443552 21.553076 BFGS: 50 13:42:44 -102.710745 23.044374 BFGS: 51 13:42:44 -104.622207 23.654036 BFGS: 52 13:42:44 -105.130109 23.428439 BFGS: 53 13:42:44 -105.671011 23.187453 BFGS: 54 13:42:44 -106.223805 22.934718 BFGS: 55 13:42:44 -106.752808 22.690129 BFGS: 56 13:42:44 -107.272110 22.418838 BFGS: 57 13:42:44 -107.820330 22.144241 BFGS: 58 13:42:44 -108.365114 21.850119 BFGS: 59 13:42:44 -108.915816 21.552888 BFGS: 60 13:42:44 -109.466643 21.243839 BFGS: 61 13:42:44 -110.017872 20.923227 BFGS: 62 13:42:44 -110.568667 20.591003 BFGS: 63 13:42:44 -111.118586 20.247341 BFGS: 64 13:42:44 -111.655300 19.910896 BFGS: 65 13:42:44 -112.192437 19.558976 BFGS: 66 13:42:44 -112.724583 19.195766 BFGS: 67 13:42:44 -113.252333 18.820241 BFGS: 68 13:42:44 -113.759038 18.445866 BFGS: 69 13:42:44 -114.246562 18.072721 BFGS: 70 13:42:44 -114.719611 17.937088 BFGS: 71 13:42:44 -115.180900 17.880084 BFGS: 72 13:42:44 -115.632703 17.822777 BFGS: 73 13:42:44 -116.077624 17.765064 BFGS: 74 13:42:45 -116.521105 17.706659 BFGS: 75 13:42:45 -116.992024 17.669848 BFGS: 76 13:42:45 -117.537904 17.600310 BFGS: 77 13:42:45 -118.057325 17.529573 BFGS: 78 13:42:45 -118.562815 17.458515 BFGS: 79 13:42:45 -119.059020 17.386803 BFGS: 80 13:42:45 -119.547083 17.314269 BFGS: 81 13:42:45 -120.027570 17.240703 BFGS: 82 13:42:45 -120.500454 17.423778 BFGS: 83 13:42:45 -120.965438 17.903501 BFGS: 84 13:42:45 -121.422070 18.436252 BFGS: 85 13:42:45 -121.869833 19.022290 BFGS: 86 13:42:45 -122.309276 19.664941 BFGS: 87 13:42:45 -122.738844 20.356431 BFGS: 88 13:42:45 -123.160594 21.097402 BFGS: 89 13:42:45 -123.575667 21.902019 BFGS: 90 13:42:45 -123.983128 22.750571 BFGS: 91 13:42:45 -124.383098 23.632615 BFGS: 92 13:42:45 -124.778214 24.538300 BFGS: 93 13:42:45 -125.180074 25.446879 BFGS: 94 13:42:45 -125.580561 26.401301 BFGS: 95 13:42:45 -125.993660 27.353723 BFGS: 96 13:42:45 -126.420331 28.311102 BFGS: 97 13:42:45 -126.873246 29.242939 BFGS: 98 13:42:45 -127.361642 30.146270 BFGS: 99 13:42:45 -127.888793 31.049269 BFGS: 100 13:42:45 -128.466153 31.939127 BFGS: 101 13:42:45 -129.094294 32.840362 BFGS: 102 13:42:45 -129.786108 33.738840 BFGS: 103 13:42:45 -130.547664 34.648214 BFGS: 104 13:42:45 -131.384513 37.164756 BFGS: 105 13:42:45 -132.301126 40.672235 BFGS: 106 13:42:45 -133.303419 44.455900 BFGS: 107 13:42:45 -134.387889 48.660656 BFGS: 108 13:42:45 -135.571868 53.307266 BFGS: 109 13:42:45 -136.882342 58.363867 BFGS: 110 13:42:45 -138.371553 63.633725 BFGS: 111 13:42:45 -140.080211 69.318707 BFGS: 112 13:42:45 -142.188896 74.934718 BFGS: 113 13:42:45 -145.125352 79.176661 BFGS: 114 13:42:45 -149.987379 77.798078 BFGS: 115 13:42:45 -156.588898 60.410483 BFGS: 116 13:42:46 -163.541059 26.171123 BFGS: 117 13:42:46 -165.994965 7.354375 BFGS: 118 13:42:46 -166.306550 1.704729 BFGS: 119 13:42:46 -166.324109 1.853690 BFGS: 120 13:42:46 -166.325782 1.919560 BFGS: 121 13:42:46 -166.332126 2.050085 BFGS: 122 13:42:46 -166.344869 2.456551 BFGS: 123 13:42:46 -166.372623 2.968152 BFGS: 124 13:42:46 -166.412928 2.768268 BFGS: 125 13:42:46 -166.446444 3.055932 BFGS: 126 13:42:46 -166.457487 3.147496 BFGS: 127 13:42:46 -166.459320 2.895691 BFGS: 128 13:42:46 -166.460091 2.748224 BFGS: 129 13:42:46 -166.462090 2.505246 BFGS: 130 13:42:46 -166.467192 2.141748 BFGS: 131 13:42:46 -166.481412 1.559233 BFGS: 132 13:42:46 -166.522277 1.659275 BFGS: 133 13:42:46 -166.636529 3.096530 BFGS: 134 13:42:46 -166.777551 4.534798 BFGS: 135 13:42:46 -166.924074 6.183764 BFGS: 136 13:42:46 -167.070358 8.001678 BFGS: 137 13:42:46 -167.210973 9.853479 BFGS: 138 13:42:46 -167.340050 11.576761 BFGS: 139 13:42:46 -167.451145 13.301847 BFGS: 140 13:42:46 -167.537149 14.540752 BFGS: 141 13:42:47 -167.603366 15.116919 BFGS: 142 13:42:47 -167.672491 14.623771 BFGS: 143 13:42:47 -167.858412 14.282392 BFGS: 144 13:42:47 -168.366290 15.225972 BFGS: 145 13:42:47 -169.409095 14.199281 BFGS: 146 13:42:47 -170.364657 12.346066 BFGS: 147 13:42:47 -170.891760 10.456804 BFGS: 148 13:42:47 -171.449995 8.331198 BFGS: 149 13:42:47 -171.818291 6.021552 BFGS: 150 13:42:47 -172.088658 3.444850 BFGS: 151 13:42:47 -172.204731 1.023043 BFGS: 152 13:42:47 -172.210406 0.104378 BFGS: 153 13:42:47 -172.210649 0.087766 BFGS: 154 13:42:47 -172.210682 0.018790 BFGS: 155 13:42:47 -172.210683 0.000524 BFGS: 156 13:42:47 -172.210683 0.000010 BFGS: 157 13:42:47 -172.210683 0.000002 BFGS: 158 13:42:47 -172.210683 0.000000 BFGS: 159 13:42:47 -172.210683 0.000000 BFGS: 160 13:42:47 -172.210683 0.000000 Minimization converged after 160 steps. Maximum force component: 1.8872506374074305e-08 eV/Angstrom Maximum stress component: 8.249764362093028e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'N', 'N', 'N', 'N'] basis = [[7.23673794e-01 2.07367185e-32 0.00000000e+00] [2.76326206e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 7.23673794e-01 5.00000000e-01] [0.00000000e+00 2.76326206e-01 5.00000000e-01] [6.90782611e-01 4.67681915e-33 5.00000000e-01] [3.09217389e-01 4.88940184e-33 5.00000000e-01] [1.78627387e-34 6.90782611e-01 8.20804993e-33] [2.02376046e-34 3.09217389e-01 5.13003121e-33]] cellpar = Cell([[3.623869761193134, 1.6315263153043564e-34, -1.918040491789561e-31], [1.121714034822098e-34, 3.623869761193112, 5.411904057469482e-17], [-9.026055922513741e-32, -9.877461354852684e-18, 3.0033812523752306]]) forces = [[-1.96164928e-09 -1.42936459e-30 1.03826082e-40] [ 1.96164928e-09 8.83634583e-44 -1.42155003e-29] [ 1.42936459e-30 -1.96164928e-09 -2.93048392e-26] [ 6.07198844e-44 1.96164928e-09 2.93048392e-26] [ 1.88725064e-08 2.23338217e-31 -9.98883339e-40] [-1.88725064e-08 -2.23338217e-31 1.42155003e-29] [ 5.84169870e-43 1.88725064e-08 2.81842893e-25] [-5.84169870e-43 -1.88725064e-08 -2.81842893e-25]] stress = [ 5.65109036e-11 5.65109036e-11 -8.24976436e-10 -1.58632828e-25 9.05998338e-33 1.83949440e-48] energy per atom = -21.526335378321573 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0