element(s): ['B', 'C', 'N'] AFLOW prototype label: AB2C_oP8_17_a_bd_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'x2', 'y3', 'y4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.601', '1.0135796', '1.0017217', '0.74714082', '0.2550776', '0.25798306', '0.74246331'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'C', 'C', 'N'] representative atom coordinates = [[0.74714082 0. 0. ] [0.2550776 0.5 0. ] [0.5 0.74246331 0.25 ] [0. 0.25798306 0.25 ]] spacegroup = 17 cell = [[3.601, 0, 0], [0, 3.6499, 0], [0, 0, 3.6072]] ========================================= Step Time Energy fmax BFGS: 0 14:11:46 -133.009041 14.8868 BFGS: 1 14:11:46 -137.450535 14.6931 BFGS: 2 14:11:46 -139.934103 13.5992 BFGS: 3 14:11:47 -142.023566 12.3423 BFGS: 4 14:11:47 -143.792358 10.8754 BFGS: 5 14:11:47 -145.267438 9.1904 BFGS: 6 14:11:47 -146.474719 7.4506 BFGS: 7 14:11:47 -147.357790 5.1438 BFGS: 8 14:11:47 -147.931226 2.8963 BFGS: 9 14:11:47 -148.116449 1.7284 BFGS: 10 14:11:47 -148.122502 1.8584 BFGS: 11 14:11:47 -148.145323 1.2039 BFGS: 12 14:11:48 -148.453124 10.9780 BFGS: 13 14:11:48 -146.950779 24.6372 BFGS: 14 14:11:48 -148.422355 12.7553 BFGS: 15 14:11:48 -149.110220 6.8022 BFGS: 16 14:11:48 -149.510880 4.8730 BFGS: 17 14:11:48 -149.908293 6.8559 BFGS: 18 14:11:48 -150.317395 9.8816 BFGS: 19 14:11:48 -150.739821 13.0874 BFGS: 20 14:11:48 -151.176884 16.2888 BFGS: 21 14:11:49 -151.625593 19.5182 BFGS: 22 14:11:49 -152.086843 22.7018 BFGS: 23 14:11:49 -152.568975 25.9100 BFGS: 24 14:11:49 -153.077995 29.0955 BFGS: 25 14:11:50 -153.633529 32.3406 BFGS: 26 14:11:50 -154.248672 35.4928 BFGS: 27 14:11:50 -154.945919 38.5918 BFGS: 28 14:11:51 -155.764300 41.5724 BFGS: 29 14:11:51 -156.728799 44.3618 BFGS: 30 14:11:51 -157.830267 46.8565 BFGS: 31 14:11:51 -159.009220 48.4731 BFGS: 32 14:11:52 -161.128247 45.1833 BFGS: 33 14:11:52 -163.219140 38.4214 BFGS: 34 14:11:52 -166.178261 37.7840 BFGS: 35 14:11:52 -169.632293 37.2899 BFGS: 36 14:11:53 -173.239163 37.0074 BFGS: 37 14:11:53 -177.033370 36.6844 BFGS: 38 14:11:53 -180.980474 36.4327 BFGS: 39 14:11:53 -185.103952 36.2263 BFGS: 40 14:11:54 -189.391193 36.0910 BFGS: 41 14:11:54 -193.848137 35.9998 BFGS: 42 14:11:54 -198.480836 35.9494 BFGS: 43 14:11:55 -203.313923 35.9051 BFGS: 44 14:11:55 -208.366290 35.7878 BFGS: 45 14:11:55 -213.717306 34.8981 BFGS: 46 14:11:55 -219.154728 35.8187 BFGS: 47 14:11:56 -223.835175 37.0996 BFGS: 48 14:11:56 -228.058054 38.2882 BFGS: 49 14:11:56 -232.825993 39.7423 BFGS: 50 14:11:57 -236.861152 40.9607 BFGS: 51 14:11:57 -240.532070 42.1747 BFGS: 52 14:11:58 -243.719763 43.2594 BFGS: 53 14:11:58 -246.158445 44.2056 BFGS: 54 14:11:58 -248.079810 45.0572 BFGS: 55 14:11:59 -249.939613 45.8852 BFGS: 56 14:11:59 -251.959242 46.7412 BFGS: 57 14:12:00 -254.299947 47.4989 BFGS: 58 14:12:00 -257.000390 48.0981 BFGS: 59 14:12:01 -259.910389 48.3311 BFGS: 60 14:12:01 -262.856462 47.8929 BFGS: 61 14:12:01 -265.741913 46.5226 BFGS: 62 14:12:02 -268.703276 43.5746 BFGS: 63 14:12:02 -271.357363 39.6041 BFGS: 64 14:12:03 -273.771164 37.0116 BFGS: 65 14:12:03 -276.321130 33.6736 BFGS: 66 14:12:03 -279.211751 30.5698 BFGS: 67 14:12:04 -282.396195 30.9667 BFGS: 68 14:12:04 -285.690778 30.4581 BFGS: 69 14:12:05 -288.890356 31.8936 BFGS: 70 14:12:05 -291.764957 33.2550 BFGS: 71 14:12:05 -294.276033 33.9850 BFGS: 72 14:12:06 -296.456239 34.5991 BFGS: 73 14:12:06 -298.399081 35.4527 BFGS: 74 14:12:07 -300.163524 36.0003 BFGS: 75 14:12:07 -301.791834 36.8035 BFGS: 76 14:12:07 -303.308833 37.6744 BFGS: 77 14:12:08 -304.714626 38.5571 BFGS: 78 14:12:08 -306.026787 39.4356 BFGS: 79 14:12:08 -307.232126 40.3201 BFGS: 80 14:12:09 -308.338041 41.2193 BFGS: 81 14:12:09 -309.349871 42.0971 BFGS: 82 14:12:10 -310.295952 45.8859 BFGS: 83 14:12:10 -311.285577 54.1673 BFGS: 84 14:12:11 -312.559021 62.0925 BFGS: 85 14:12:11 -314.555508 68.1864 BFGS: 86 14:12:11 -316.890813 70.3100 BFGS: 87 14:12:12 -319.175392 70.0996 BFGS: 88 14:12:12 -321.194409 68.3744 BFGS: 89 14:12:13 -322.727657 65.0524 BFGS: 90 14:12:13 -323.536997 61.6980 BFGS: 91 14:12:13 -323.973576 60.3276 BFGS: 92 14:12:14 -324.197766 58.8074 BFGS: 93 14:12:14 -324.273679 58.1053 BFGS: 94 14:12:14 -324.464655 56.1399 BFGS: 95 14:12:15 -324.686928 54.6207 BFGS: 96 14:12:15 -325.460222 51.5145 BFGS: 97 14:12:15 -327.361428 53.9323 BFGS: 98 14:12:16 -330.500564 55.6407 BFGS: 99 14:12:16 -334.201775 55.7487 BFGS: 100 14:12:16 -337.440559 54.7705 BFGS: 101 14:12:17 -340.680406 52.6858 BFGS: 102 14:12:17 -344.212839 48.9219 BFGS: 103 14:12:17 -348.126222 42.8209 BFGS: 104 14:12:17 -352.489093 32.9611 BFGS: 105 14:12:18 -357.229749 26.0122 BFGS: 106 14:12:18 -359.572612 23.5792 BFGS: 107 14:12:18 -360.033390 25.7432 BFGS: 108 14:12:19 -360.363306 21.9850 BFGS: 109 14:12:19 -360.475309 24.3122 BFGS: 110 14:12:19 -360.517806 25.3306 BFGS: 111 14:12:20 -360.550949 26.3832 BFGS: 112 14:12:20 -360.568016 26.6111 BFGS: 113 14:12:20 -360.625057 26.8104 BFGS: 114 14:12:20 -360.730066 26.6145 BFGS: 115 14:12:21 -361.001405 25.4719 BFGS: 116 14:12:21 -361.609995 22.0231 BFGS: 117 14:12:21 -362.598213 16.0942 BFGS: 118 14:12:21 -363.620166 11.6436 BFGS: 119 14:12:22 -364.521627 8.1027 BFGS: 120 14:12:22 -365.057086 4.8186 BFGS: 121 14:12:22 -365.278322 1.8208 BFGS: 122 14:12:23 -365.311720 0.7135 BFGS: 123 14:12:23 -365.317295 0.4608 BFGS: 124 14:12:23 -365.319936 0.2909 BFGS: 125 14:12:23 -365.320372 0.0810 BFGS: 126 14:12:23 -365.320409 0.0167 BFGS: 127 14:12:24 -365.320410 0.0017 BFGS: 128 14:12:24 -365.320410 0.0006 BFGS: 129 14:12:24 -365.320410 0.0000 BFGS: 130 14:12:25 -365.320410 0.0000 BFGS: 131 14:12:25 -365.320410 0.0000 BFGS: 132 14:12:25 -365.320410 0.0000 BFGS: 133 14:12:25 -365.320410 0.0000 BFGS: 134 14:12:26 -365.320410 0.0000 BFGS: 135 14:12:26 -365.320410 0.0000 Minimization converged after 135 steps. Maximum force component: 2.7052101273048607e-09 eV/Angstrom Maximum stress component: 3.339559059618625e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'C', 'C', 'C', 'C', 'N', 'N'] basis = [[1.00000000e+00 0.00000000e+00 7.70371978e-32] [7.07473512e-13 1.40246879e-32 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.69197989e-13 2.50000000e-01] [5.00000000e-01 1.00000000e+00 7.50000000e-01] [1.00000000e+00 5.00000000e-01 2.50000000e-01] [1.00000000e+00 5.00000000e-01 7.50000000e-01]] cellpar = Cell([2.490214084453215, 2.480211723432788, 3.179188929593614]) forces = [[ 2.70521013e-09 0.00000000e+00 4.01270057e-29] [-2.70521013e-09 0.00000000e+00 8.02540114e-29] [ 2.89785207e-10 0.00000000e+00 0.00000000e+00] [-2.89785207e-10 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 -3.56255695e-10 -3.00952543e-29] [ 0.00000000e+00 3.56255695e-10 0.00000000e+00] [ 0.00000000e+00 7.63282351e-10 1.50476271e-29] [ 0.00000000e+00 -7.63282351e-10 0.00000000e+00]] stress = [ 3.33955906e-11 5.84592653e-12 -1.89632658e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -45.66505130208528 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB2C_oP8_17_a_bd_c, while relaxed is AB2C_oP4_47_a_df_g. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.