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 16:35:25 95.992640 332.0809 BFGS: 1 16:35:25 80.209993 299.6959 BFGS: 2 16:35:25 65.952792 270.2491 BFGS: 3 16:35:25 52.299674 241.7521 BFGS: 4 16:35:25 38.529039 212.5961 BFGS: 5 16:35:25 24.853917 183.1940 BFGS: 6 16:35:25 11.616987 154.2366 BFGS: 7 16:35:25 -0.805688 126.4902 BFGS: 8 16:35:25 -12.066010 100.6678 BFGS: 9 16:35:25 -21.885843 77.3418 BFGS: 10 16:35:25 -30.080612 56.8979 BFGS: 11 16:35:25 -36.567263 39.5225 BFGS: 12 16:35:25 -41.360145 25.2165 BFGS: 13 16:35:25 -44.558413 13.8255 BFGS: 14 16:35:25 -46.328825 5.0806 BFGS: 15 16:35:25 -46.874240 1.2945 BFGS: 16 16:35:25 -46.910797 1.4037 BFGS: 17 16:35:25 -46.952006 2.1282 BFGS: 18 16:35:25 -47.042630 3.0416 BFGS: 19 16:35:25 -47.137051 3.6723 BFGS: 20 16:35:25 -47.232982 4.2642 BFGS: 21 16:35:25 -47.333254 4.8201 BFGS: 22 16:35:25 -47.440824 5.3424 BFGS: 23 16:35:25 -47.558820 5.8338 BFGS: 24 16:35:25 -47.690592 6.2971 BFGS: 25 16:35:25 -47.839785 6.7351 BFGS: 26 16:35:25 -48.010440 7.1508 BFGS: 27 16:35:25 -48.207122 7.5471 BFGS: 28 16:35:25 -48.436616 7.9272 BFGS: 29 16:35:25 -48.704147 8.2942 BFGS: 30 16:35:25 -49.016814 8.6511 BFGS: 31 16:35:25 -49.383570 9.0010 BFGS: 32 16:35:25 -49.815349 9.3472 BFGS: 33 16:35:25 -50.325615 9.6932 BFGS: 34 16:35:25 -50.931048 10.0427 BFGS: 35 16:35:25 -51.652406 10.3998 BFGS: 36 16:35:25 -52.515580 10.7690 BFGS: 37 16:35:25 -53.552874 11.1555 BFGS: 38 16:35:25 -54.804570 11.5631 BFGS: 39 16:35:25 -56.322909 12.0026 BFGS: 40 16:35:25 -58.172491 12.5067 BFGS: 41 16:35:25 -60.426403 13.0286 BFGS: 42 16:35:25 -63.175135 13.6009 BFGS: 43 16:35:25 -66.393524 14.2045 BFGS: 44 16:35:25 -70.143543 14.8381 BFGS: 45 16:35:25 -74.487269 15.4961 BFGS: 46 16:35:25 -79.471783 16.3248 BFGS: 47 16:35:25 -85.090624 18.0138 BFGS: 48 16:35:25 -91.220893 19.7935 BFGS: 49 16:35:25 -97.443552 21.5531 BFGS: 50 16:35:25 -102.710745 23.0444 BFGS: 51 16:35:25 -104.622207 23.6540 BFGS: 52 16:35:25 -105.130109 23.4284 BFGS: 53 16:35:26 -105.671011 23.1875 BFGS: 54 16:35:26 -106.223805 22.9347 BFGS: 55 16:35:26 -106.752808 22.6901 BFGS: 56 16:35:26 -107.272110 22.4188 BFGS: 57 16:35:26 -107.820330 22.1442 BFGS: 58 16:35:26 -108.365114 21.8501 BFGS: 59 16:35:26 -108.915816 21.5529 BFGS: 60 16:35:26 -109.466643 21.2438 BFGS: 61 16:35:26 -110.017872 20.9232 BFGS: 62 16:35:26 -110.568667 20.5910 BFGS: 63 16:35:26 -111.118586 20.2473 BFGS: 64 16:35:26 -111.655300 19.9109 BFGS: 65 16:35:26 -112.192437 19.5590 BFGS: 66 16:35:26 -112.724583 19.1958 BFGS: 67 16:35:26 -113.252333 18.8202 BFGS: 68 16:35:26 -113.759038 18.4459 BFGS: 69 16:35:26 -114.246562 18.0727 BFGS: 70 16:35:26 -114.719611 17.9371 BFGS: 71 16:35:26 -115.180900 17.8801 BFGS: 72 16:35:26 -115.632703 17.8228 BFGS: 73 16:35:26 -116.077624 17.7651 BFGS: 74 16:35:26 -116.521105 17.7067 BFGS: 75 16:35:26 -116.992024 17.6698 BFGS: 76 16:35:26 -117.537904 17.6003 BFGS: 77 16:35:26 -118.057325 17.5296 BFGS: 78 16:35:26 -118.562815 17.4585 BFGS: 79 16:35:26 -119.059020 17.3868 BFGS: 80 16:35:26 -119.547083 17.3143 BFGS: 81 16:35:26 -120.027570 17.2407 BFGS: 82 16:35:26 -120.500454 17.4238 BFGS: 83 16:35:26 -120.965438 17.9035 BFGS: 84 16:35:26 -121.422070 18.4363 BFGS: 85 16:35:26 -121.869833 19.0223 BFGS: 86 16:35:26 -122.309276 19.6649 BFGS: 87 16:35:26 -122.738844 20.3564 BFGS: 88 16:35:26 -123.160594 21.0974 BFGS: 89 16:35:26 -123.575667 21.9020 BFGS: 90 16:35:26 -123.983128 22.7506 BFGS: 91 16:35:26 -124.383098 23.6326 BFGS: 92 16:35:26 -124.778214 24.5383 BFGS: 93 16:35:26 -125.180074 25.4469 BFGS: 94 16:35:26 -125.580561 26.4013 BFGS: 95 16:35:26 -125.993660 27.3537 BFGS: 96 16:35:26 -126.420331 28.3111 BFGS: 97 16:35:27 -126.873246 29.2429 BFGS: 98 16:35:27 -127.361642 30.1463 BFGS: 99 16:35:27 -127.888793 31.0493 BFGS: 100 16:35:27 -128.466153 31.9391 BFGS: 101 16:35:27 -129.094294 32.8404 BFGS: 102 16:35:27 -129.786108 33.7388 BFGS: 103 16:35:27 -130.547664 34.6482 BFGS: 104 16:35:27 -131.384513 37.1648 BFGS: 105 16:35:27 -132.301126 40.6722 BFGS: 106 16:35:27 -133.303419 44.4559 BFGS: 107 16:35:27 -134.387889 48.6607 BFGS: 108 16:35:27 -135.571868 53.3073 BFGS: 109 16:35:27 -136.882342 58.3639 BFGS: 110 16:35:27 -138.371553 63.6337 BFGS: 111 16:35:27 -140.080211 69.3187 BFGS: 112 16:35:27 -142.188896 74.9347 BFGS: 113 16:35:27 -145.125352 79.1767 BFGS: 114 16:35:27 -149.987379 77.7981 BFGS: 115 16:35:27 -156.588898 60.4105 BFGS: 116 16:35:27 -163.541059 26.1711 BFGS: 117 16:35:27 -165.994965 7.3544 BFGS: 118 16:35:27 -166.306550 1.7047 BFGS: 119 16:35:28 -166.324109 1.8537 BFGS: 120 16:35:28 -166.325782 1.9196 BFGS: 121 16:35:28 -166.332126 2.0501 BFGS: 122 16:35:28 -166.344869 2.4566 BFGS: 123 16:35:28 -166.372623 2.9682 BFGS: 124 16:35:28 -166.412928 2.7683 BFGS: 125 16:35:28 -166.446444 3.0559 BFGS: 126 16:35:28 -166.457487 3.1475 BFGS: 127 16:35:28 -166.459320 2.8957 BFGS: 128 16:35:28 -166.460091 2.7482 BFGS: 129 16:35:28 -166.462090 2.5052 BFGS: 130 16:35:28 -166.467192 2.1417 BFGS: 131 16:35:28 -166.481412 1.5592 BFGS: 132 16:35:28 -166.522277 1.6593 BFGS: 133 16:35:28 -166.636529 3.0965 BFGS: 134 16:35:28 -166.777551 4.5348 BFGS: 135 16:35:28 -166.924074 6.1838 BFGS: 136 16:35:28 -167.070358 8.0017 BFGS: 137 16:35:28 -167.210973 9.8535 BFGS: 138 16:35:28 -167.340050 11.5768 BFGS: 139 16:35:28 -167.451145 13.3018 BFGS: 140 16:35:28 -167.537149 14.5408 BFGS: 141 16:35:28 -167.603366 15.1169 BFGS: 142 16:35:28 -167.672491 14.6238 BFGS: 143 16:35:28 -167.858412 14.2824 BFGS: 144 16:35:28 -168.366290 15.2260 BFGS: 145 16:35:28 -169.409095 14.1993 BFGS: 146 16:35:29 -170.364657 12.3461 BFGS: 147 16:35:29 -170.891760 10.4568 BFGS: 148 16:35:29 -171.449995 8.3312 BFGS: 149 16:35:29 -171.818291 6.0216 BFGS: 150 16:35:29 -172.088658 3.4448 BFGS: 151 16:35:29 -172.204731 1.0230 BFGS: 152 16:35:29 -172.210406 0.1044 BFGS: 153 16:35:29 -172.210649 0.0878 BFGS: 154 16:35:29 -172.210682 0.0188 BFGS: 155 16:35:29 -172.210683 0.0005 BFGS: 156 16:35:29 -172.210683 0.0000 BFGS: 157 16:35:29 -172.210683 0.0000 BFGS: 158 16:35:29 -172.210683 0.0000 BFGS: 159 16:35:29 -172.210683 0.0000 BFGS: 160 16:35:29 -172.210683 0.0000 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