element(s): ['Al', 'N'] AFLOW prototype label: AB_oC8_63_c_c Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.3189', '1.7255416', '1.2628883', '0.3335729', '0.667681'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'N'] representative atom coordinates = [[0. 0.3335729 0.25 ] [0. 0.667681 0.25 ]] spacegroup = 63 cell = [[3.3189, 0, 0], [0, 5.7269, 0], [0, 0, 4.1914]] ========================================= Step Time Energy fmax BFGS: 0 14:35:13 -146.285180 27.169299 BFGS: 1 14:35:13 -148.037754 27.234613 BFGS: 2 14:35:13 -149.675151 27.197122 BFGS: 3 14:35:13 -151.250378 27.054403 BFGS: 4 14:35:13 -152.785120 26.798513 BFGS: 5 14:35:14 -154.276521 26.414304 BFGS: 6 14:35:14 -155.730109 25.887649 BFGS: 7 14:35:14 -157.148016 25.201630 BFGS: 8 14:35:14 -158.536243 24.535162 BFGS: 9 14:35:14 -159.882556 23.480681 BFGS: 10 14:35:14 -161.182996 22.200022 BFGS: 11 14:35:14 -162.427078 20.658831 BFGS: 12 14:35:14 -163.598908 18.828799 BFGS: 13 14:35:14 -164.688512 16.784517 BFGS: 14 14:35:14 -165.671132 14.264771 BFGS: 15 14:35:14 -166.520062 11.331037 BFGS: 16 14:35:14 -167.202427 7.931772 BFGS: 17 14:35:14 -167.673867 4.012222 BFGS: 18 14:35:14 -167.869313 0.643285 BFGS: 19 14:35:14 -167.880309 0.363244 BFGS: 20 14:35:14 -167.944362 1.888674 BFGS: 21 14:35:14 -168.003839 3.538474 BFGS: 22 14:35:14 -168.054349 5.187375 BFGS: 23 14:35:14 -168.104135 6.774236 BFGS: 24 14:35:14 -168.175218 8.131063 BFGS: 25 14:35:15 -168.263700 9.321865 BFGS: 26 14:35:15 -168.361788 10.418973 BFGS: 27 14:35:15 -168.464424 11.449634 BFGS: 28 14:35:15 -168.571474 12.495056 BFGS: 29 14:35:15 -168.679994 13.420713 BFGS: 30 14:35:15 -168.790007 14.296816 BFGS: 31 14:35:15 -168.901541 15.094777 BFGS: 32 14:35:15 -169.016982 15.864196 BFGS: 33 14:35:15 -169.129897 16.521000 BFGS: 34 14:35:15 -169.245463 17.148589 BFGS: 35 14:35:15 -169.362373 17.670159 BFGS: 36 14:35:15 -169.480597 18.121607 BFGS: 37 14:35:15 -169.600766 18.473887 BFGS: 38 14:35:15 -169.729836 18.867553 BFGS: 39 14:35:16 -169.867039 19.136523 BFGS: 40 14:35:16 -170.033356 19.501418 BFGS: 41 14:35:16 -170.237693 19.799518 BFGS: 42 14:35:16 -170.499186 20.198679 BFGS: 43 14:35:16 -170.820873 20.610770 BFGS: 44 14:35:16 -171.218902 21.155148 BFGS: 45 14:35:16 -171.691263 21.721756 BFGS: 46 14:35:16 -172.248164 22.318530 BFGS: 47 14:35:16 -172.891453 22.956114 BFGS: 48 14:35:16 -173.622963 23.565619 BFGS: 49 14:35:16 -174.448804 24.165059 BFGS: 50 14:35:16 -175.373221 24.738707 BFGS: 51 14:35:16 -176.401607 25.292665 BFGS: 52 14:35:16 -177.539511 25.815037 BFGS: 53 14:35:16 -178.791046 26.309498 BFGS: 54 14:35:16 -180.161095 26.770044 BFGS: 55 14:35:16 -181.653208 27.193548 BFGS: 56 14:35:16 -183.269638 27.579669 BFGS: 57 14:35:16 -185.013553 27.923863 BFGS: 58 14:35:16 -186.884249 28.222805 BFGS: 59 14:35:16 -188.880088 28.457175 BFGS: 60 14:35:16 -190.994706 28.665233 BFGS: 61 14:35:16 -193.217092 28.814349 BFGS: 62 14:35:17 -195.530302 28.896049 BFGS: 63 14:35:17 -197.903704 28.921860 BFGS: 64 14:35:17 -200.304755 28.885153 BFGS: 65 14:35:17 -202.673618 28.764858 BFGS: 66 14:35:17 -204.941110 28.463761 BFGS: 67 14:35:17 -206.997452 27.906679 BFGS: 68 14:35:17 -208.712050 26.929107 BFGS: 69 14:35:17 -209.896181 25.240901 BFGS: 70 14:35:17 -210.351758 21.962412 BFGS: 71 14:35:17 -210.518468 20.839879 BFGS: 72 14:35:18 -211.163641 21.285702 BFGS: 73 14:35:18 -211.788068 22.577540 BFGS: 74 14:35:18 -212.805811 23.595040 BFGS: 75 14:35:18 -213.991313 23.975685 BFGS: 76 14:35:18 -215.351359 23.844975 BFGS: 77 14:35:18 -216.847768 23.201356 BFGS: 78 14:35:18 -218.453057 21.934466 BFGS: 79 14:35:18 -220.149580 19.818846 BFGS: 80 14:35:18 -221.933156 16.374551 BFGS: 81 14:35:18 -223.826799 10.117263 BFGS: 82 14:35:19 -225.132995 6.714753 BFGS: 83 14:35:19 -225.795367 5.763955 BFGS: 84 14:35:19 -226.543722 3.180786 BFGS: 85 14:35:19 -226.944326 1.096259 BFGS: 86 14:35:19 -226.986101 0.955111 BFGS: 87 14:35:19 -226.989916 0.222199 BFGS: 88 14:35:19 -226.990599 0.078165 BFGS: 89 14:35:19 -226.990695 0.032016 BFGS: 90 14:35:19 -226.990702 0.011976 BFGS: 91 14:35:19 -226.990703 0.005982 BFGS: 92 14:35:20 -226.990703 0.002796 BFGS: 93 14:35:20 -226.990703 0.000646 BFGS: 94 14:35:20 -226.990703 0.000037 BFGS: 95 14:35:20 -226.990703 0.000002 BFGS: 96 14:35:20 -226.990703 0.000000 BFGS: 97 14:35:20 -226.990703 0.000000 BFGS: 98 14:35:21 -226.990703 0.000000 Minimization converged after 98 steps. Maximum force component: 5.635766237911157e-10 eV/Angstrom Maximum stress component: 3.3858610199461857e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'N', 'N', 'N', 'N'] basis = [[9.62964972e-34 3.10448863e-01 2.50000000e-01] [0.00000000e+00 6.89551137e-01 7.50000000e-01] [5.00000000e-01 8.10448863e-01 2.50000000e-01] [5.00000000e-01 1.89551137e-01 7.50000000e-01] [3.00926554e-35 8.16978064e-01 2.50000000e-01] [0.00000000e+00 1.83021936e-01 7.50000000e-01] [5.00000000e-01 3.16978064e-01 2.50000000e-01] [5.00000000e-01 6.83021936e-01 7.50000000e-01]] cellpar = Cell([[3.6810028183341337, 1.9918476094434972e-35, 0.0], [2.9288186579899284e-34, 3.7211535363166504, 0.0], [0.0, 0.0, 3.5912364634514544]]) forces = [[ 1.35367123e-44 1.71988063e-10 0.00000000e+00] [-1.35367123e-44 -1.71988063e-10 0.00000000e+00] [ 1.35367123e-44 1.71988063e-10 0.00000000e+00] [-1.35367123e-44 -1.71988063e-10 0.00000000e+00] [ 4.43575820e-44 5.63576624e-10 1.13319442e-29] [-4.43575820e-44 -5.63576624e-10 -1.13319442e-29] [ 4.43575820e-44 5.63576624e-10 0.00000000e+00] [-4.43575820e-44 -5.63576624e-10 0.00000000e+00]] stress = [-1.44911856e-11 -6.38808660e-11 -3.38586102e-10 0.00000000e+00 0.00000000e+00 7.19890939e-33] energy per atom = -28.373837936034324 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0