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 14:47:59 -116.446299 18.951948 BFGS: 1 14:47:59 -119.631921 10.003464 BFGS: 2 14:47:59 -120.615716 12.073776 BFGS: 3 14:47:59 -121.966603 8.533679 BFGS: 4 14:47:59 -122.913846 7.279459 BFGS: 5 14:47:59 -123.843061 6.118259 BFGS: 6 14:47:59 -124.808312 5.448515 BFGS: 7 14:47:59 -125.760244 6.899510 BFGS: 8 14:47:59 -126.646039 10.066241 BFGS: 9 14:47:59 -127.457599 13.067893 BFGS: 10 14:47:59 -128.196050 15.845433 BFGS: 11 14:47:59 -128.880008 18.348688 BFGS: 12 14:47:59 -129.540677 20.546902 BFGS: 13 14:47:59 -130.213023 22.378900 BFGS: 14 14:47:59 -130.914152 23.834689 BFGS: 15 14:48:00 -131.633691 24.843844 BFGS: 16 14:48:00 -132.368059 25.219421 BFGS: 17 14:48:00 -133.112686 24.873901 BFGS: 18 14:48:00 -133.865642 23.664532 BFGS: 19 14:48:00 -134.625173 22.727910 BFGS: 20 14:48:00 -135.382186 23.724600 BFGS: 21 14:48:00 -136.126138 24.450402 BFGS: 22 14:48:00 -136.842558 24.971589 BFGS: 23 14:48:00 -137.521720 25.355819 BFGS: 24 14:48:00 -138.173112 25.824512 BFGS: 25 14:48:00 -138.811753 26.400020 BFGS: 26 14:48:00 -139.463633 26.936982 BFGS: 27 14:48:00 -140.123606 27.504854 BFGS: 28 14:48:00 -140.829524 28.093080 BFGS: 29 14:48:00 -141.633070 28.917274 BFGS: 30 14:48:00 -142.603199 29.602332 BFGS: 31 14:48:00 -143.881947 34.123444 BFGS: 32 14:48:00 -145.599821 39.275752 BFGS: 33 14:48:00 -147.962179 43.487910 BFGS: 34 14:48:00 -151.120450 46.386946 BFGS: 35 14:48:00 -155.199073 47.452589 BFGS: 36 14:48:00 -160.144691 46.779549 BFGS: 37 14:48:00 -165.766763 44.802990 BFGS: 38 14:48:00 -171.760574 42.184002 BFGS: 39 14:48:01 -177.821775 39.515885 BFGS: 40 14:48:01 -183.710330 37.094159 BFGS: 41 14:48:01 -189.285982 36.541575 BFGS: 42 14:48:01 -194.529427 39.880401 BFGS: 43 14:48:01 -199.406243 42.821669 BFGS: 44 14:48:01 -203.996376 45.505402 BFGS: 45 14:48:01 -208.347489 47.997728 BFGS: 46 14:48:01 -212.534608 50.235177 BFGS: 47 14:48:01 -216.532895 52.250437 BFGS: 48 14:48:01 -220.365722 54.102753 BFGS: 49 14:48:01 -223.875939 55.602184 BFGS: 50 14:48:01 -227.442791 56.954376 BFGS: 51 14:48:01 -230.547012 58.005942 BFGS: 52 14:48:01 -233.344573 58.784639 BFGS: 53 14:48:01 -235.910372 59.291288 BFGS: 54 14:48:01 -238.309983 59.540889 BFGS: 55 14:48:02 -240.596911 59.535961 BFGS: 56 14:48:02 -242.821808 59.223180 BFGS: 57 14:48:02 -245.043931 58.624103 BFGS: 58 14:48:02 -247.337648 57.614145 BFGS: 59 14:48:02 -249.831913 56.156125 BFGS: 60 14:48:02 -252.694443 54.164556 BFGS: 61 14:48:02 -255.750771 51.795650 BFGS: 62 14:48:02 -258.237768 49.868467 BFGS: 63 14:48:03 -260.481641 48.168973 BFGS: 64 14:48:03 -262.636537 46.487708 BFGS: 65 14:48:03 -264.765084 44.749838 BFGS: 66 14:48:03 -266.884665 42.798219 BFGS: 67 14:48:03 -268.992881 40.741063 BFGS: 68 14:48:03 -271.086752 38.401962 BFGS: 69 14:48:03 -273.162399 35.891813 BFGS: 70 14:48:03 -275.207668 35.912733 BFGS: 71 14:48:04 -277.226327 36.150217 BFGS: 72 14:48:04 -279.210189 36.287654 BFGS: 73 14:48:04 -281.155010 36.319133 BFGS: 74 14:48:04 -283.052948 36.264858 BFGS: 75 14:48:04 -284.900158 36.040325 BFGS: 76 14:48:04 -286.678380 35.561629 BFGS: 77 14:48:05 -288.396214 35.814248 BFGS: 78 14:48:05 -289.989349 37.272763 BFGS: 79 14:48:05 -291.558120 38.758670 BFGS: 80 14:48:05 -292.869848 40.170639 BFGS: 81 14:48:05 -294.227356 41.815104 BFGS: 82 14:48:05 -295.284408 42.895473 BFGS: 83 14:48:06 -296.238979 44.117979 BFGS: 84 14:48:06 -296.994359 44.664845 BFGS: 85 14:48:06 -297.588596 44.897521 BFGS: 86 14:48:06 -298.045870 43.938590 BFGS: 87 14:48:06 -298.521898 43.835813 BFGS: 88 14:48:06 -299.528461 42.538071 BFGS: 89 14:48:07 -301.377189 31.164044 BFGS: 90 14:48:07 -303.007605 18.667396 BFGS: 91 14:48:07 -303.512888 20.431982 BFGS: 92 14:48:07 -303.598976 22.769971 BFGS: 93 14:48:07 -303.642491 21.851926 BFGS: 94 14:48:07 -303.749807 19.428581 BFGS: 95 14:48:07 -303.842324 17.313890 BFGS: 96 14:48:08 -303.892556 16.300960 BFGS: 97 14:48:08 -303.905115 16.504213 BFGS: 98 14:48:08 -303.910395 16.915846 BFGS: 99 14:48:08 -303.912954 17.345162 BFGS: 100 14:48:08 -303.913948 17.551070 BFGS: 101 14:48:08 -303.914739 17.853460 BFGS: 102 14:48:08 -303.915093 17.927444 BFGS: 103 14:48:08 -303.918071 18.334874 BFGS: 104 14:48:09 -303.923895 18.826550 BFGS: 105 14:48:09 -303.941353 19.767498 BFGS: 106 14:48:09 -303.985338 21.287353 BFGS: 107 14:48:09 -304.105426 24.004702 BFGS: 108 14:48:09 -304.425439 28.874895 BFGS: 109 14:48:09 -305.084656 35.018679 BFGS: 110 14:48:09 -306.021291 39.566805 BFGS: 111 14:48:10 -307.328905 41.140437 BFGS: 112 14:48:10 -309.269381 36.193604 BFGS: 113 14:48:10 -312.253826 27.382236 BFGS: 114 14:48:10 -314.513187 15.748967 BFGS: 115 14:48:10 -315.573802 8.737622 BFGS: 116 14:48:10 -315.789855 2.042885 BFGS: 117 14:48:10 -315.808038 1.734908 BFGS: 118 14:48:10 -315.808941 1.674480 BFGS: 119 14:48:11 -315.809436 1.631379 BFGS: 120 14:48:11 -315.809590 1.614808 BFGS: 121 14:48:11 -315.809986 1.561106 BFGS: 122 14:48:11 -315.810294 1.533618 BFGS: 123 14:48:11 -315.811702 1.450572 BFGS: 124 14:48:11 -315.814712 1.915643 BFGS: 125 14:48:11 -315.823202 2.752080 BFGS: 126 14:48:11 -315.844786 4.067333 BFGS: 127 14:48:12 -315.904983 6.235413 BFGS: 128 14:48:12 -315.976956 7.736415 BFGS: 129 14:48:12 -316.059944 8.960510 BFGS: 130 14:48:12 -316.176790 9.918754 BFGS: 131 14:48:12 -316.335767 10.444972 BFGS: 132 14:48:12 -316.538172 10.606801 BFGS: 133 14:48:12 -316.776915 10.516795 BFGS: 134 14:48:12 -317.042060 10.215494 BFGS: 135 14:48:13 -317.317394 9.780233 BFGS: 136 14:48:13 -317.582049 9.310019 BFGS: 137 14:48:13 -317.825946 8.760367 BFGS: 138 14:48:13 -318.036137 8.073329 BFGS: 139 14:48:13 -318.197166 7.044113 BFGS: 140 14:48:13 -318.289715 5.201008 BFGS: 141 14:48:13 -318.321030 3.736640 BFGS: 142 14:48:13 -318.364923 0.865674 BFGS: 143 14:48:14 -318.372315 0.267490 BFGS: 144 14:48:14 -318.372973 0.050968 BFGS: 145 14:48:14 -318.372999 0.011471 BFGS: 146 14:48:14 -318.373000 0.004638 BFGS: 147 14:48:14 -318.373000 0.000375 BFGS: 148 14:48:14 -318.373000 0.000062 BFGS: 149 14:48:14 -318.373000 0.000006 BFGS: 150 14:48:15 -318.373000 0.000001 BFGS: 151 14:48:15 -318.373000 0.000000 BFGS: 152 14:48:15 -318.373000 0.000000 BFGS: 153 14:48:15 -318.373000 0.000000 BFGS: 154 14:48:15 -318.373000 0.000000 Minimization converged after 154 steps. Maximum force component: 5.083283312942027e-09 eV/Angstrom Maximum stress component: 2.1429148842901135e-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([[3.4835001531776943, -1.6014529640523969e-34, 0.0], [1.8945278709049003e-34, 1.5296024978415508, 0.0], [0.0, 0.0, 4.069964082621169]]) forces = [[ 1.41042223e-09 4.82657444e-30 -2.12503206e-09] [-1.41042223e-09 6.48406705e-44 -2.12503206e-09] [-1.41042223e-09 -4.82657444e-30 2.12503206e-09] [ 1.41042223e-09 -6.48406705e-44 2.12503206e-09] [-5.08328331e-09 -1.93062978e-29 -4.34042709e-10] [ 5.08328331e-09 -2.89594467e-29 -4.34042709e-10] [ 5.08328331e-09 1.93062978e-29 4.34042709e-10] [-5.08328331e-09 2.89594467e-29 4.34042709e-10]] stress = [ 1.33420013e-11 -2.14291488e-10 -6.28116750e-11 0.00000000e+00 0.00000000e+00 2.96098366e-31] energy per atom = -39.79662503200648 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0