element(s): ['Al', 'Nb'] AFLOW prototype label: AB2_tP30_136_ai_fij Parameter names: ['a', 'c/a', 'x2', 'x3', 'y3', 'x4', 'y4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.0244', '0.52055983', '0.39689091', '0.73857057', '0.066596546', '0.87161424', '0.53543895', '0.81817126', '0.7479355'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Nb', 'Nb', 'Nb'] representative atom coordinates = [[0. 0. 0. ] [0.73857057 0.06659655 0. ] [0.39689091 0.39689091 0. ] [0.87161424 0.53543895 0. ] [0.81817126 0.81817126 0.7479355 ]] spacegroup = 136 cell = [[10.0244, 0, 0], [0, 10.0244, 0], [0, 0, 5.2183]] ========================================= Step Time Energy fmax BFGS: 0 12:12:38 -558.859758 173.855115 BFGS: 1 12:12:38 -585.509986 168.171549 BFGS: 2 12:12:38 -603.157466 161.974738 BFGS: 3 12:12:38 -615.092653 157.127794 BFGS: 4 12:12:38 -624.467955 152.171609 BFGS: 5 12:12:38 -634.817084 147.329119 BFGS: 6 12:12:38 -645.077328 142.583416 BFGS: 7 12:12:38 -654.872332 137.961610 BFGS: 8 12:12:38 -664.597429 133.453945 BFGS: 9 12:12:38 -673.719936 129.068013 BFGS: 10 12:12:38 -682.739846 124.808018 BFGS: 11 12:12:38 -691.309547 120.641864 BFGS: 12 12:12:38 -699.646462 116.584505 BFGS: 13 12:12:38 -707.650359 112.630647 BFGS: 14 12:12:38 -715.374188 108.780696 BFGS: 15 12:12:38 -722.807976 105.043935 BFGS: 16 12:12:38 -729.982754 101.395950 BFGS: 17 12:12:38 -736.884829 97.850974 BFGS: 18 12:12:39 -743.527432 94.393832 BFGS: 19 12:12:39 -749.932431 91.018115 BFGS: 20 12:12:39 -756.084251 87.731452 BFGS: 21 12:12:39 -761.994363 84.535756 BFGS: 22 12:12:39 -767.675004 81.418428 BFGS: 23 12:12:39 -773.129928 78.382655 BFGS: 24 12:12:39 -778.367590 75.426406 BFGS: 25 12:12:39 -783.394601 72.551045 BFGS: 26 12:12:39 -788.220391 69.747405 BFGS: 27 12:12:39 -792.846328 67.017642 BFGS: 28 12:12:39 -797.281679 64.359440 BFGS: 29 12:12:39 -801.527960 61.771464 BFGS: 30 12:12:39 -805.592047 59.251921 BFGS: 31 12:12:39 -809.479833 56.799097 BFGS: 32 12:12:39 -813.196789 54.411360 BFGS: 33 12:12:39 -816.748127 52.087138 BFGS: 34 12:12:39 -820.138875 49.824915 BFGS: 35 12:12:39 -823.374346 47.640591 BFGS: 36 12:12:39 -826.472125 45.497063 BFGS: 37 12:12:39 -829.417600 43.415108 BFGS: 38 12:12:39 -832.219144 41.387767 BFGS: 39 12:12:39 -834.886464 39.413662 BFGS: 40 12:12:39 -837.417484 37.497388 BFGS: 41 12:12:39 -839.818412 35.630487 BFGS: 42 12:12:39 -842.092882 33.818707 BFGS: 43 12:12:39 -844.248044 32.067233 BFGS: 44 12:12:40 -846.284945 30.361414 BFGS: 45 12:12:40 -848.206660 28.698823 BFGS: 46 12:12:40 -850.018119 27.078701 BFGS: 47 12:12:40 -851.725114 25.507480 BFGS: 48 12:12:40 -853.330880 23.986877 BFGS: 49 12:12:40 -854.836912 22.503258 BFGS: 50 12:12:40 -856.245135 21.070155 BFGS: 51 12:12:40 -857.558937 19.682932 BFGS: 52 12:12:40 -858.782466 18.351187 BFGS: 53 12:12:40 -859.916499 17.035102 BFGS: 54 12:12:40 -860.965466 15.758180 BFGS: 55 12:12:40 -861.931730 14.519387 BFGS: 56 12:12:40 -862.817708 13.317575 BFGS: 57 12:12:41 -863.625931 12.151557 BFGS: 58 12:12:41 -864.358624 11.020142 BFGS: 59 12:12:41 -865.018282 9.922064 BFGS: 60 12:12:41 -865.607409 8.856116 BFGS: 61 12:12:41 -866.128502 7.821111 BFGS: 62 12:12:41 -866.584169 6.817952 BFGS: 63 12:12:41 -866.977645 5.842242 BFGS: 64 12:12:41 -867.309868 4.894946 BFGS: 65 12:12:41 -867.583868 3.984990 BFGS: 66 12:12:41 -867.802056 3.090012 BFGS: 67 12:12:41 -867.966855 2.219637 BFGS: 68 12:12:41 -868.080119 1.374527 BFGS: 69 12:12:41 -868.143510 0.554237 BFGS: 70 12:12:41 -868.160093 0.099102 BFGS: 71 12:12:41 -868.161365 0.092006 BFGS: 72 12:12:41 -868.164380 0.122775 BFGS: 73 12:12:41 -868.164866 0.064352 BFGS: 74 12:12:41 -868.164985 0.048359 BFGS: 75 12:12:41 -868.165011 0.033443 BFGS: 76 12:12:41 -868.165029 0.015802 BFGS: 77 12:12:41 -868.165032 0.009401 BFGS: 78 12:12:41 -868.165032 0.004495 BFGS: 79 12:12:41 -868.165032 0.001657 BFGS: 80 12:12:41 -868.165033 0.001067 BFGS: 81 12:12:42 -868.165033 0.001476 BFGS: 82 12:12:42 -868.165033 0.001201 BFGS: 83 12:12:42 -868.165033 0.000726 BFGS: 84 12:12:42 -868.165033 0.000291 BFGS: 85 12:12:42 -868.165033 0.000119 BFGS: 86 12:12:42 -868.165033 0.000017 BFGS: 87 12:12:42 -868.165033 0.000003 BFGS: 88 12:12:42 -868.165033 0.000000 BFGS: 89 12:12:42 -868.165033 0.000000 BFGS: 90 12:12:42 -868.165033 0.000000 BFGS: 91 12:12:42 -868.165033 0.000000 Minimization converged after 91 steps. Maximum force component: 2.1137455768452562e-09 eV/Angstrom Maximum stress component: 8.430188630181697e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [7.57940652e-01 7.51105068e-02 3.82742671e-33] [2.42059348e-01 9.24889493e-01 0.00000000e+00] [4.24889493e-01 2.57940652e-01 5.00000000e-01] [5.75110507e-01 7.42059348e-01 5.00000000e-01] [7.42059348e-01 5.75110507e-01 5.00000000e-01] [2.57940652e-01 4.24889493e-01 5.00000000e-01] [7.51105068e-02 7.57940652e-01 0.00000000e+00] [9.24889493e-01 2.42059348e-01 2.64530572e-33] [4.01361213e-01 4.01361213e-01 9.25857002e-33] [5.98638787e-01 5.98638787e-01 0.00000000e+00] [9.86387865e-02 9.01361213e-01 5.00000000e-01] [9.01361213e-01 9.86387865e-02 5.00000000e-01] [8.75407991e-01 5.60964656e-01 4.59621869e-33] [1.24592009e-01 4.39035344e-01 0.00000000e+00] [9.39035344e-01 3.75407991e-01 5.00000000e-01] [6.09646556e-02 6.24592009e-01 5.00000000e-01] [6.24592009e-01 6.09646556e-02 5.00000000e-01] [3.75407991e-01 9.39035344e-01 5.00000000e-01] [5.60964656e-01 8.75407991e-01 0.00000000e+00] [4.39035344e-01 1.24592009e-01 4.97648139e-33] [8.27976378e-01 8.27976378e-01 7.49395642e-01] [1.72023622e-01 1.72023622e-01 7.49395642e-01] [6.72023622e-01 3.27976378e-01 2.49395642e-01] [3.27976378e-01 6.72023622e-01 2.49395642e-01] [6.72023622e-01 3.27976378e-01 7.50604358e-01] [3.27976378e-01 6.72023622e-01 7.50604358e-01] [8.27976378e-01 8.27976378e-01 2.50604358e-01] [1.72023622e-01 1.72023622e-01 2.50604358e-01]] cellpar = Cell([[10.482605158342308, -1.6772788386217273e-34, -1.0803681821028673e-31], [4.925107655842199e-35, 10.482605158342306, 7.71457363571454e-19], [2.0672773528593404e-32, -2.1957122428310247e-19, 5.824445709740608]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 9.81831220e-11 3.52977622e-10 2.59187218e-29] [-9.81831220e-11 -3.52977622e-10 -2.59052608e-29] [-3.52977622e-10 9.81831220e-11 7.22569355e-30] [ 3.52977622e-10 -9.81831220e-11 -7.36927722e-30] [-9.81831220e-11 3.52977622e-10 2.59770526e-29] [ 9.81831220e-11 -3.52977622e-10 -2.59770526e-29] [ 3.52977622e-10 9.81831220e-11 7.01256154e-30] [-3.52977622e-10 -9.81831220e-11 -7.15390171e-30] [-1.14886703e-10 -1.14886703e-10 -8.45497771e-30] [ 1.14886703e-10 1.14886703e-10 9.02931240e-30] [ 1.14886703e-10 -1.14886703e-10 -8.74214505e-30] [-1.14886703e-10 1.14886703e-10 8.45497771e-30] [-2.11374558e-09 8.28726059e-10 6.04149720e-29] [ 2.11374558e-09 -8.28726059e-10 -6.04149720e-29] [-8.28726059e-10 -2.11374558e-09 -1.55128346e-28] [ 8.28726059e-10 2.11374558e-09 1.54984762e-28] [ 2.11374558e-09 8.28726059e-10 6.07021393e-29] [-2.11374558e-09 -8.28726059e-10 -6.07021393e-29] [ 8.28726059e-10 -2.11374558e-09 -1.54984762e-28] [-8.28726059e-10 2.11374558e-09 1.56133431e-28] [ 2.61868026e-10 2.61868026e-10 -1.75196713e-09] [-2.61868026e-10 -2.61868026e-10 -1.75196713e-09] [-2.61868026e-10 2.61868026e-10 -1.75196713e-09] [ 2.61868026e-10 -2.61868026e-10 -1.75196713e-09] [-2.61868026e-10 2.61868026e-10 1.75196713e-09] [ 2.61868026e-10 -2.61868026e-10 1.75196713e-09] [ 2.61868026e-10 2.61868026e-10 1.75196713e-09] [-2.61868026e-10 -2.61868026e-10 1.75196713e-09]] stress = [ 1.81781332e-12 1.81781332e-12 8.43018863e-11 -1.06025255e-26 -3.23010480e-33 3.98512742e-49] energy per atom = -28.938834421102616 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0