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 16:15:12 -146.285180 27.1693 BFGS: 1 16:15:12 -148.037754 27.2346 BFGS: 2 16:15:12 -149.675151 27.1971 BFGS: 3 16:15:12 -151.250378 27.0544 BFGS: 4 16:15:12 -152.785120 26.7985 BFGS: 5 16:15:12 -154.276521 26.4143 BFGS: 6 16:15:12 -155.730109 25.8876 BFGS: 7 16:15:12 -157.148016 25.2016 BFGS: 8 16:15:12 -158.536243 24.5352 BFGS: 9 16:15:12 -159.882556 23.4807 BFGS: 10 16:15:12 -161.182996 22.2000 BFGS: 11 16:15:12 -162.427078 20.6588 BFGS: 12 16:15:12 -163.598908 18.8288 BFGS: 13 16:15:12 -164.688512 16.7845 BFGS: 14 16:15:12 -165.671132 14.2648 BFGS: 15 16:15:12 -166.520062 11.3310 BFGS: 16 16:15:12 -167.202427 7.9318 BFGS: 17 16:15:12 -167.673867 4.0122 BFGS: 18 16:15:12 -167.869313 0.6433 BFGS: 19 16:15:12 -167.880309 0.3632 BFGS: 20 16:15:12 -167.944362 1.8887 BFGS: 21 16:15:12 -168.003839 3.5385 BFGS: 22 16:15:12 -168.054349 5.1874 BFGS: 23 16:15:12 -168.104135 6.7742 BFGS: 24 16:15:12 -168.175218 8.1311 BFGS: 25 16:15:12 -168.263700 9.3219 BFGS: 26 16:15:12 -168.361788 10.4190 BFGS: 27 16:15:12 -168.464424 11.4496 BFGS: 28 16:15:12 -168.571474 12.4951 BFGS: 29 16:15:12 -168.679994 13.4207 BFGS: 30 16:15:12 -168.790007 14.2968 BFGS: 31 16:15:12 -168.901541 15.0948 BFGS: 32 16:15:12 -169.016982 15.8642 BFGS: 33 16:15:12 -169.129897 16.5210 BFGS: 34 16:15:12 -169.245463 17.1486 BFGS: 35 16:15:12 -169.362373 17.6702 BFGS: 36 16:15:13 -169.480597 18.1216 BFGS: 37 16:15:13 -169.600766 18.4739 BFGS: 38 16:15:13 -169.729836 18.8676 BFGS: 39 16:15:13 -169.867039 19.1365 BFGS: 40 16:15:13 -170.033356 19.5014 BFGS: 41 16:15:13 -170.237693 19.7995 BFGS: 42 16:15:13 -170.499186 20.1987 BFGS: 43 16:15:13 -170.820873 20.6108 BFGS: 44 16:15:13 -171.218902 21.1551 BFGS: 45 16:15:13 -171.691263 21.7218 BFGS: 46 16:15:13 -172.248164 22.3185 BFGS: 47 16:15:13 -172.891453 22.9561 BFGS: 48 16:15:13 -173.622963 23.5656 BFGS: 49 16:15:13 -174.448804 24.1651 BFGS: 50 16:15:13 -175.373221 24.7387 BFGS: 51 16:15:13 -176.401607 25.2927 BFGS: 52 16:15:13 -177.539511 25.8150 BFGS: 53 16:15:13 -178.791046 26.3095 BFGS: 54 16:15:13 -180.161095 26.7700 BFGS: 55 16:15:13 -181.653208 27.1935 BFGS: 56 16:15:13 -183.269638 27.5797 BFGS: 57 16:15:13 -185.013553 27.9239 BFGS: 58 16:15:13 -186.884249 28.2228 BFGS: 59 16:15:13 -188.880088 28.4572 BFGS: 60 16:15:13 -190.994706 28.6652 BFGS: 61 16:15:13 -193.217092 28.8143 BFGS: 62 16:15:13 -195.530302 28.8960 BFGS: 63 16:15:13 -197.903704 28.9219 BFGS: 64 16:15:13 -200.304755 28.8852 BFGS: 65 16:15:13 -202.673618 28.7649 BFGS: 66 16:15:13 -204.941110 28.4638 BFGS: 67 16:15:13 -206.997452 27.9067 BFGS: 68 16:15:13 -208.712050 26.9291 BFGS: 69 16:15:13 -209.896181 25.2409 BFGS: 70 16:15:13 -210.351758 21.9624 BFGS: 71 16:15:14 -210.518468 20.8399 BFGS: 72 16:15:14 -211.163641 21.2857 BFGS: 73 16:15:14 -211.788068 22.5775 BFGS: 74 16:15:14 -212.805811 23.5950 BFGS: 75 16:15:14 -213.991313 23.9757 BFGS: 76 16:15:14 -215.351359 23.8450 BFGS: 77 16:15:14 -216.847768 23.2014 BFGS: 78 16:15:14 -218.453057 21.9345 BFGS: 79 16:15:14 -220.149580 19.8188 BFGS: 80 16:15:14 -221.933156 16.3746 BFGS: 81 16:15:14 -223.826799 10.1173 BFGS: 82 16:15:14 -225.132995 6.7148 BFGS: 83 16:15:14 -225.795367 5.7640 BFGS: 84 16:15:14 -226.543722 3.1808 BFGS: 85 16:15:14 -226.944326 1.0963 BFGS: 86 16:15:14 -226.986101 0.9551 BFGS: 87 16:15:14 -226.989916 0.2222 BFGS: 88 16:15:14 -226.990599 0.0782 BFGS: 89 16:15:14 -226.990695 0.0320 BFGS: 90 16:15:14 -226.990702 0.0120 BFGS: 91 16:15:14 -226.990703 0.0060 BFGS: 92 16:15:14 -226.990703 0.0028 BFGS: 93 16:15:15 -226.990703 0.0006 BFGS: 94 16:15:15 -226.990703 0.0000 BFGS: 95 16:15:15 -226.990703 0.0000 BFGS: 96 16:15:15 -226.990703 0.0000 BFGS: 97 16:15:15 -226.990703 0.0000 BFGS: 98 16:15:15 -226.990703 0.0000 Minimization converged after 98 steps. Maximum force component: 5.635323896435209e-10 eV/Angstrom Maximum stress component: 3.386041040148697e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'N', 'N', 'N', 'N'] basis = [[2.22083797e-33 3.10448863e-01 2.50000000e-01] [2.05486623e-33 6.89551137e-01 7.50000000e-01] [5.00000000e-01 8.10448863e-01 2.50000000e-01] [5.00000000e-01 1.89551137e-01 7.50000000e-01] [0.00000000e+00 8.16978064e-01 2.50000000e-01] [1.21957537e-36 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([[3.6810028183341332, -1.3004577154099677e-36, 0.0], [3.996270519403823e-35, 3.72115353631665, 0.0], [0.0, 0.0, 3.591236463451454]]) forces = [[ 1.84823532e-45 1.72099646e-10 -1.13319442e-29] [-1.84823532e-45 -1.72099646e-10 1.13319442e-29] [ 1.84823532e-45 1.72099646e-10 1.13319442e-29] [-1.84823532e-45 -1.72099646e-10 -1.13319442e-29] [ 6.05196172e-45 5.63532390e-10 -2.26638884e-29] [-6.05196172e-45 -5.63532390e-10 2.26638884e-29] [ 6.05196172e-45 5.63532390e-10 -1.13319442e-29] [-6.05196172e-45 -5.63532390e-10 1.13319442e-29]] stress = [-1.45113267e-11 -6.38836810e-11 -3.38604104e-10 0.00000000e+00 0.00000000e+00 -5.45274397e-46] energy per atom = -28.373837936034327 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0