element(s): ['B', 'N'] AFLOW prototype label: AB_oP8_62_c_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8893', '0.52995316', '0.87709897', '0.34049326', '0.092227347', '0.67766328', '0.10799456'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'N'] representative atom coordinates = [[0.34049326 0.25 0.09222735] [0.67766328 0.25 0.10799456]] spacegroup = 62 cell = [[4.8893, 0, 0], [0, 2.5911, 0], [0, 0, 4.2884]] ========================================= Step Time Energy fmax BFGS: 0 16:27:24 -116.446299 18.9519 BFGS: 1 16:27:24 -119.631921 10.0035 BFGS: 2 16:27:24 -120.615716 12.0738 BFGS: 3 16:27:24 -121.966603 8.5337 BFGS: 4 16:27:24 -122.913846 7.2795 BFGS: 5 16:27:24 -123.843061 6.1183 BFGS: 6 16:27:24 -124.808312 5.4485 BFGS: 7 16:27:24 -125.760244 6.8995 BFGS: 8 16:27:25 -126.646039 10.0662 BFGS: 9 16:27:25 -127.457599 13.0679 BFGS: 10 16:27:25 -128.196050 15.8454 BFGS: 11 16:27:25 -128.880008 18.3487 BFGS: 12 16:27:25 -129.540677 20.5469 BFGS: 13 16:27:25 -130.213023 22.3789 BFGS: 14 16:27:25 -130.914152 23.8347 BFGS: 15 16:27:25 -131.633691 24.8438 BFGS: 16 16:27:25 -132.368059 25.2194 BFGS: 17 16:27:25 -133.112686 24.8739 BFGS: 18 16:27:25 -133.865642 23.6645 BFGS: 19 16:27:25 -134.625173 22.7279 BFGS: 20 16:27:25 -135.382186 23.7246 BFGS: 21 16:27:25 -136.126138 24.4504 BFGS: 22 16:27:25 -136.842558 24.9716 BFGS: 23 16:27:25 -137.521720 25.3558 BFGS: 24 16:27:25 -138.173112 25.8245 BFGS: 25 16:27:25 -138.811753 26.4000 BFGS: 26 16:27:25 -139.463633 26.9370 BFGS: 27 16:27:25 -140.123606 27.5049 BFGS: 28 16:27:25 -140.829524 28.0931 BFGS: 29 16:27:25 -141.633070 28.9173 BFGS: 30 16:27:25 -142.603199 29.6023 BFGS: 31 16:27:25 -143.881947 34.1234 BFGS: 32 16:27:25 -145.599821 39.2758 BFGS: 33 16:27:25 -147.962179 43.4879 BFGS: 34 16:27:25 -151.120450 46.3869 BFGS: 35 16:27:25 -155.199073 47.4526 BFGS: 36 16:27:26 -160.144691 46.7795 BFGS: 37 16:27:26 -165.766763 44.8030 BFGS: 38 16:27:26 -171.760574 42.1840 BFGS: 39 16:27:26 -177.821775 39.5159 BFGS: 40 16:27:26 -183.710330 37.0942 BFGS: 41 16:27:26 -189.285982 36.5416 BFGS: 42 16:27:26 -194.529427 39.8804 BFGS: 43 16:27:26 -199.406243 42.8217 BFGS: 44 16:27:26 -203.996376 45.5054 BFGS: 45 16:27:26 -208.347489 47.9977 BFGS: 46 16:27:26 -212.534608 50.2352 BFGS: 47 16:27:26 -216.532895 52.2504 BFGS: 48 16:27:26 -220.365722 54.1028 BFGS: 49 16:27:26 -223.875939 55.6022 BFGS: 50 16:27:26 -227.442791 56.9544 BFGS: 51 16:27:26 -230.547012 58.0059 BFGS: 52 16:27:26 -233.344573 58.7846 BFGS: 53 16:27:26 -235.910372 59.2913 BFGS: 54 16:27:27 -238.309983 59.5409 BFGS: 55 16:27:27 -240.596911 59.5360 BFGS: 56 16:27:27 -242.821808 59.2232 BFGS: 57 16:27:27 -245.043931 58.6241 BFGS: 58 16:27:27 -247.337648 57.6141 BFGS: 59 16:27:27 -249.831913 56.1561 BFGS: 60 16:27:27 -252.694443 54.1646 BFGS: 61 16:27:27 -255.750771 51.7957 BFGS: 62 16:27:27 -258.237768 49.8685 BFGS: 63 16:27:27 -260.481641 48.1690 BFGS: 64 16:27:27 -262.636537 46.4877 BFGS: 65 16:27:27 -264.765084 44.7498 BFGS: 66 16:27:27 -266.884665 42.7982 BFGS: 67 16:27:27 -268.992881 40.7411 BFGS: 68 16:27:27 -271.086752 38.4020 BFGS: 69 16:27:27 -273.162399 35.8918 BFGS: 70 16:27:27 -275.207668 35.9127 BFGS: 71 16:27:28 -277.226327 36.1502 BFGS: 72 16:27:28 -279.210189 36.2877 BFGS: 73 16:27:28 -281.155010 36.3191 BFGS: 74 16:27:28 -283.052948 36.2649 BFGS: 75 16:27:28 -284.900158 36.0403 BFGS: 76 16:27:28 -286.678380 35.5616 BFGS: 77 16:27:28 -288.396214 35.8142 BFGS: 78 16:27:28 -289.989349 37.2728 BFGS: 79 16:27:28 -291.558120 38.7587 BFGS: 80 16:27:28 -292.869848 40.1706 BFGS: 81 16:27:28 -294.227356 41.8151 BFGS: 82 16:27:28 -295.284408 42.8955 BFGS: 83 16:27:28 -296.238979 44.1180 BFGS: 84 16:27:28 -296.994359 44.6648 BFGS: 85 16:27:29 -297.588596 44.8975 BFGS: 86 16:27:29 -298.045870 43.9386 BFGS: 87 16:27:29 -298.521898 43.8358 BFGS: 88 16:27:29 -299.528461 42.5381 BFGS: 89 16:27:29 -301.377189 31.1640 BFGS: 90 16:27:29 -303.007605 18.6674 BFGS: 91 16:27:30 -303.512888 20.4320 BFGS: 92 16:27:30 -303.598976 22.7700 BFGS: 93 16:27:30 -303.642491 21.8519 BFGS: 94 16:27:30 -303.749807 19.4286 BFGS: 95 16:27:30 -303.842324 17.3139 BFGS: 96 16:27:30 -303.892556 16.3010 BFGS: 97 16:27:30 -303.905115 16.5042 BFGS: 98 16:27:30 -303.910395 16.9158 BFGS: 99 16:27:30 -303.912954 17.3452 BFGS: 100 16:27:30 -303.913948 17.5511 BFGS: 101 16:27:30 -303.914739 17.8535 BFGS: 102 16:27:30 -303.915093 17.9274 BFGS: 103 16:27:31 -303.918071 18.3349 BFGS: 104 16:27:31 -303.923895 18.8265 BFGS: 105 16:27:31 -303.941353 19.7675 BFGS: 106 16:27:31 -303.985338 21.2874 BFGS: 107 16:27:31 -304.105426 24.0047 BFGS: 108 16:27:31 -304.425439 28.8749 BFGS: 109 16:27:31 -305.084656 35.0187 BFGS: 110 16:27:31 -306.021291 39.5668 BFGS: 111 16:27:31 -307.328905 41.1404 BFGS: 112 16:27:31 -309.269381 36.1936 BFGS: 113 16:27:31 -312.253826 27.3822 BFGS: 114 16:27:31 -314.513187 15.7490 BFGS: 115 16:27:31 -315.573802 8.7376 BFGS: 116 16:27:31 -315.789855 2.0429 BFGS: 117 16:27:31 -315.808038 1.7349 BFGS: 118 16:27:32 -315.808941 1.6745 BFGS: 119 16:27:32 -315.809436 1.6314 BFGS: 120 16:27:32 -315.809590 1.6148 BFGS: 121 16:27:32 -315.809986 1.5611 BFGS: 122 16:27:32 -315.810294 1.5336 BFGS: 123 16:27:32 -315.811702 1.4506 BFGS: 124 16:27:32 -315.814712 1.9156 BFGS: 125 16:27:32 -315.823202 2.7521 BFGS: 126 16:27:32 -315.844786 4.0673 BFGS: 127 16:27:32 -315.904983 6.2354 BFGS: 128 16:27:32 -315.976956 7.7364 BFGS: 129 16:27:32 -316.059944 8.9605 BFGS: 130 16:27:32 -316.176790 9.9188 BFGS: 131 16:27:32 -316.335767 10.4450 BFGS: 132 16:27:32 -316.538172 10.6068 BFGS: 133 16:27:32 -316.776915 10.5168 BFGS: 134 16:27:33 -317.042060 10.2155 BFGS: 135 16:27:33 -317.317394 9.7802 BFGS: 136 16:27:33 -317.582049 9.3100 BFGS: 137 16:27:33 -317.825946 8.7604 BFGS: 138 16:27:33 -318.036137 8.0733 BFGS: 139 16:27:33 -318.197166 7.0441 BFGS: 140 16:27:33 -318.289715 5.2010 BFGS: 141 16:27:33 -318.321030 3.7366 BFGS: 142 16:27:33 -318.364923 0.8657 BFGS: 143 16:27:33 -318.372315 0.2675 BFGS: 144 16:27:33 -318.372973 0.0510 BFGS: 145 16:27:33 -318.372999 0.0115 BFGS: 146 16:27:33 -318.373000 0.0046 BFGS: 147 16:27:33 -318.373000 0.0004 BFGS: 148 16:27:33 -318.373000 0.0001 BFGS: 149 16:27:33 -318.373000 0.0000 BFGS: 150 16:27:34 -318.373000 0.0000 BFGS: 151 16:27:34 -318.373000 0.0000 BFGS: 152 16:27:34 -318.373000 0.0000 BFGS: 153 16:27:34 -318.373000 0.0000 BFGS: 154 16:27:34 -318.373000 0.0000 Minimization converged after 154 steps. Maximum force component: 5.083091459356059e-09 eV/Angstrom Maximum stress component: 2.142082726794365e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'N', 'N', 'N', 'N'] basis = [[0.49074815 0.25 0.18487858] [0.00925185 0.75 0.68487858] [0.50925185 0.75 0.81512142] [0.99074815 0.25 0.31512142] [0.835983 0.25 0.97080086] [0.664017 0.75 0.47080086] [0.164017 0.75 0.02919914] [0.335983 0.25 0.52919914]] cellpar = Cell([[3.483500153177695, -2.0426413676219724e-34, 0.0], [-1.5378463958606547e-34, 1.529602497841551, 0.0], [0.0, 0.0, 4.06996408262117]]) forces = [[ 1.41026996e-09 4.82657444e-30 -2.12538780e-09] [-1.41026996e-09 8.26948652e-44 -2.12538780e-09] [-1.41026996e-09 4.82657444e-30 2.12538780e-09] [ 1.41026996e-09 -8.26948652e-44 2.12538780e-09] [-5.08309146e-09 -1.44797233e-29 -4.33815052e-10] [ 5.08309146e-09 -2.98060354e-43 -4.33815052e-10] [ 5.08309146e-09 -1.44797233e-29 4.33815052e-10] [-5.08309146e-09 9.65314889e-30 4.33815052e-10]] stress = [ 1.34457423e-11 -2.14208273e-10 -6.27785814e-11 0.00000000e+00 0.00000000e+00 2.96098366e-31] energy per atom = -39.79662503200647 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0