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 11:04:44 -116.446299 18.951948 BFGS: 1 11:04:44 -119.631921 10.003464 BFGS: 2 11:04:44 -120.615716 12.073776 BFGS: 3 11:04:44 -121.966603 8.533679 BFGS: 4 11:04:45 -122.913846 7.279459 BFGS: 5 11:04:45 -123.843061 6.118259 BFGS: 6 11:04:45 -124.808312 5.448515 BFGS: 7 11:04:45 -125.760244 6.899510 BFGS: 8 11:04:45 -126.646039 10.066241 BFGS: 9 11:04:45 -127.457599 13.067893 BFGS: 10 11:04:45 -128.196050 15.845433 BFGS: 11 11:04:45 -128.880008 18.348688 BFGS: 12 11:04:45 -129.540677 20.546902 BFGS: 13 11:04:45 -130.213023 22.378900 BFGS: 14 11:04:45 -130.914152 23.834689 BFGS: 15 11:04:45 -131.633691 24.843844 BFGS: 16 11:04:45 -132.368059 25.219421 BFGS: 17 11:04:46 -133.112686 24.873901 BFGS: 18 11:04:46 -133.865642 23.664532 BFGS: 19 11:04:46 -134.625173 22.727910 BFGS: 20 11:04:46 -135.382186 23.724600 BFGS: 21 11:04:46 -136.126138 24.450402 BFGS: 22 11:04:46 -136.842558 24.971589 BFGS: 23 11:04:46 -137.521720 25.355819 BFGS: 24 11:04:46 -138.173112 25.824512 BFGS: 25 11:04:46 -138.811753 26.400020 BFGS: 26 11:04:46 -139.463633 26.936982 BFGS: 27 11:04:46 -140.123606 27.504854 BFGS: 28 11:04:46 -140.829524 28.093080 BFGS: 29 11:04:46 -141.633070 28.917274 BFGS: 30 11:04:46 -142.603199 29.602332 BFGS: 31 11:04:46 -143.881947 34.123444 BFGS: 32 11:04:46 -145.599821 39.275752 BFGS: 33 11:04:46 -147.962179 43.487910 BFGS: 34 11:04:46 -151.120450 46.386946 BFGS: 35 11:04:46 -155.199073 47.452589 BFGS: 36 11:04:46 -160.144691 46.779549 BFGS: 37 11:04:46 -165.766763 44.802990 BFGS: 38 11:04:46 -171.760574 42.184002 BFGS: 39 11:04:47 -177.821775 39.515885 BFGS: 40 11:04:47 -183.710330 37.094159 BFGS: 41 11:04:47 -189.285982 36.541575 BFGS: 42 11:04:47 -194.529427 39.880401 BFGS: 43 11:04:47 -199.406243 42.821669 BFGS: 44 11:04:47 -203.996376 45.505402 BFGS: 45 11:04:47 -208.347489 47.997728 BFGS: 46 11:04:47 -212.534608 50.235177 BFGS: 47 11:04:47 -216.532895 52.250437 BFGS: 48 11:04:47 -220.365722 54.102753 BFGS: 49 11:04:47 -223.875939 55.602184 BFGS: 50 11:04:47 -227.442791 56.954376 BFGS: 51 11:04:47 -230.547012 58.005942 BFGS: 52 11:04:47 -233.344573 58.784639 BFGS: 53 11:04:47 -235.910372 59.291288 BFGS: 54 11:04:47 -238.309983 59.540889 BFGS: 55 11:04:47 -240.596911 59.535961 BFGS: 56 11:04:47 -242.821808 59.223180 BFGS: 57 11:04:47 -245.043931 58.624103 BFGS: 58 11:04:47 -247.337648 57.614145 BFGS: 59 11:04:48 -249.831913 56.156125 BFGS: 60 11:04:48 -252.694443 54.164556 BFGS: 61 11:04:48 -255.750771 51.795650 BFGS: 62 11:04:48 -258.237768 49.868467 BFGS: 63 11:04:48 -260.481641 48.168973 BFGS: 64 11:04:48 -262.636537 46.487708 BFGS: 65 11:04:48 -264.765084 44.749838 BFGS: 66 11:04:48 -266.884665 42.798219 BFGS: 67 11:04:48 -268.992881 40.741063 BFGS: 68 11:04:48 -271.086752 38.401962 BFGS: 69 11:04:49 -273.162399 35.891813 BFGS: 70 11:04:49 -275.207668 35.912733 BFGS: 71 11:04:49 -277.226327 36.150217 BFGS: 72 11:04:49 -279.210189 36.287654 BFGS: 73 11:04:49 -281.155010 36.319133 BFGS: 74 11:04:49 -283.052948 36.264858 BFGS: 75 11:04:49 -284.900158 36.040325 BFGS: 76 11:04:49 -286.678380 35.561629 BFGS: 77 11:04:49 -288.396214 35.814248 BFGS: 78 11:04:49 -289.989349 37.272763 BFGS: 79 11:04:49 -291.558120 38.758670 BFGS: 80 11:04:50 -292.869848 40.170639 BFGS: 81 11:04:50 -294.227356 41.815104 BFGS: 82 11:04:50 -295.284408 42.895473 BFGS: 83 11:04:50 -296.238979 44.117979 BFGS: 84 11:04:50 -296.994359 44.664845 BFGS: 85 11:04:50 -297.588596 44.897521 BFGS: 86 11:04:50 -298.045870 43.938590 BFGS: 87 11:04:50 -298.521898 43.835813 BFGS: 88 11:04:50 -299.528461 42.538071 BFGS: 89 11:04:51 -301.377189 31.164044 BFGS: 90 11:04:51 -303.007605 18.667396 BFGS: 91 11:04:51 -303.512888 20.431982 BFGS: 92 11:04:51 -303.598976 22.769971 BFGS: 93 11:04:51 -303.642491 21.851926 BFGS: 94 11:04:51 -303.749807 19.428581 BFGS: 95 11:04:51 -303.842324 17.313890 BFGS: 96 11:04:51 -303.892556 16.300960 BFGS: 97 11:04:52 -303.905115 16.504213 BFGS: 98 11:04:52 -303.910395 16.915846 BFGS: 99 11:04:52 -303.912954 17.345162 BFGS: 100 11:04:52 -303.913948 17.551070 BFGS: 101 11:04:52 -303.914739 17.853460 BFGS: 102 11:04:52 -303.915093 17.927444 BFGS: 103 11:04:52 -303.918071 18.334874 BFGS: 104 11:04:52 -303.923895 18.826550 BFGS: 105 11:04:52 -303.941353 19.767498 BFGS: 106 11:04:52 -303.985338 21.287353 BFGS: 107 11:04:52 -304.105426 24.004702 BFGS: 108 11:04:52 -304.425439 28.874895 BFGS: 109 11:04:52 -305.084656 35.018679 BFGS: 110 11:04:53 -306.021291 39.566805 BFGS: 111 11:04:53 -307.328905 41.140437 BFGS: 112 11:04:53 -309.269381 36.193604 BFGS: 113 11:04:53 -312.253826 27.382236 BFGS: 114 11:04:53 -314.513187 15.748967 BFGS: 115 11:04:53 -315.573802 8.737622 BFGS: 116 11:04:53 -315.789855 2.042885 BFGS: 117 11:04:53 -315.808038 1.734908 BFGS: 118 11:04:53 -315.808941 1.674480 BFGS: 119 11:04:53 -315.809436 1.631379 BFGS: 120 11:04:53 -315.809590 1.614808 BFGS: 121 11:04:53 -315.809986 1.561106 BFGS: 122 11:04:53 -315.810294 1.533618 BFGS: 123 11:04:53 -315.811702 1.450572 BFGS: 124 11:04:53 -315.814712 1.915643 BFGS: 125 11:04:53 -315.823202 2.752080 BFGS: 126 11:04:54 -315.844786 4.067333 BFGS: 127 11:04:54 -315.904983 6.235413 BFGS: 128 11:04:54 -315.976956 7.736415 BFGS: 129 11:04:54 -316.059944 8.960510 BFGS: 130 11:04:54 -316.176790 9.918754 BFGS: 131 11:04:54 -316.335767 10.444972 BFGS: 132 11:04:54 -316.538172 10.606801 BFGS: 133 11:04:54 -316.776915 10.516795 BFGS: 134 11:04:54 -317.042060 10.215494 BFGS: 135 11:04:54 -317.317394 9.780233 BFGS: 136 11:04:54 -317.582049 9.310019 BFGS: 137 11:04:54 -317.825946 8.760367 BFGS: 138 11:04:54 -318.036137 8.073329 BFGS: 139 11:04:54 -318.197166 7.044113 BFGS: 140 11:04:54 -318.289715 5.201008 BFGS: 141 11:04:55 -318.321030 3.736640 BFGS: 142 11:04:55 -318.364923 0.865674 BFGS: 143 11:04:55 -318.372315 0.267490 BFGS: 144 11:04:55 -318.372973 0.050968 BFGS: 145 11:04:55 -318.372999 0.011471 BFGS: 146 11:04:55 -318.373000 0.004638 BFGS: 147 11:04:55 -318.373000 0.000375 BFGS: 148 11:04:55 -318.373000 0.000062 BFGS: 149 11:04:55 -318.373000 0.000006 BFGS: 150 11:04:55 -318.373000 0.000001 BFGS: 151 11:04:55 -318.373000 0.000000 BFGS: 152 11:04:55 -318.373000 0.000000 BFGS: 153 11:04:55 -318.373000 0.000000 BFGS: 154 11:04:55 -318.373000 0.000000 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