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 15:54:08 -558.859758 173.855115 BFGS: 1 15:54:08 -585.509986 168.171549 BFGS: 2 15:54:08 -603.157466 161.974738 BFGS: 3 15:54:09 -615.092653 157.127794 BFGS: 4 15:54:09 -624.467955 152.171609 BFGS: 5 15:54:09 -634.817084 147.329119 BFGS: 6 15:54:09 -645.077328 142.583416 BFGS: 7 15:54:09 -654.872332 137.961610 BFGS: 8 15:54:09 -664.597429 133.453945 BFGS: 9 15:54:09 -673.719936 129.068013 BFGS: 10 15:54:09 -682.739846 124.808018 BFGS: 11 15:54:09 -691.309547 120.641864 BFGS: 12 15:54:09 -699.646462 116.584505 BFGS: 13 15:54:09 -707.650359 112.630647 BFGS: 14 15:54:09 -715.374188 108.780696 BFGS: 15 15:54:09 -722.807976 105.043935 BFGS: 16 15:54:09 -729.982754 101.395950 BFGS: 17 15:54:09 -736.884829 97.850974 BFGS: 18 15:54:09 -743.527432 94.393832 BFGS: 19 15:54:09 -749.932431 91.018115 BFGS: 20 15:54:09 -756.084251 87.731452 BFGS: 21 15:54:09 -761.994363 84.535756 BFGS: 22 15:54:09 -767.675004 81.418428 BFGS: 23 15:54:09 -773.129928 78.382655 BFGS: 24 15:54:09 -778.367590 75.426406 BFGS: 25 15:54:09 -783.394601 72.551045 BFGS: 26 15:54:09 -788.220391 69.747405 BFGS: 27 15:54:09 -792.846328 67.017642 BFGS: 28 15:54:09 -797.281679 64.359440 BFGS: 29 15:54:09 -801.527960 61.771464 BFGS: 30 15:54:09 -805.592047 59.251921 BFGS: 31 15:54:09 -809.479833 56.799097 BFGS: 32 15:54:09 -813.196789 54.411360 BFGS: 33 15:54:09 -816.748127 52.087138 BFGS: 34 15:54:09 -820.138875 49.824915 BFGS: 35 15:54:09 -823.374346 47.640591 BFGS: 36 15:54:09 -826.472125 45.497063 BFGS: 37 15:54:09 -829.417600 43.415108 BFGS: 38 15:54:09 -832.219144 41.387767 BFGS: 39 15:54:09 -834.886464 39.413662 BFGS: 40 15:54:09 -837.417484 37.497388 BFGS: 41 15:54:09 -839.818412 35.630487 BFGS: 42 15:54:09 -842.092882 33.818707 BFGS: 43 15:54:09 -844.248044 32.067233 BFGS: 44 15:54:09 -846.284945 30.361414 BFGS: 45 15:54:09 -848.206660 28.698823 BFGS: 46 15:54:09 -850.018119 27.078701 BFGS: 47 15:54:09 -851.725114 25.507480 BFGS: 48 15:54:10 -853.330880 23.986877 BFGS: 49 15:54:10 -854.836912 22.503258 BFGS: 50 15:54:10 -856.245135 21.070155 BFGS: 51 15:54:10 -857.558937 19.682932 BFGS: 52 15:54:10 -858.782466 18.351187 BFGS: 53 15:54:10 -859.916499 17.035102 BFGS: 54 15:54:10 -860.965466 15.758180 BFGS: 55 15:54:10 -861.931730 14.519387 BFGS: 56 15:54:10 -862.817708 13.317575 BFGS: 57 15:54:10 -863.625931 12.151557 BFGS: 58 15:54:10 -864.358624 11.020142 BFGS: 59 15:54:10 -865.018282 9.922064 BFGS: 60 15:54:10 -865.607409 8.856116 BFGS: 61 15:54:10 -866.128502 7.821111 BFGS: 62 15:54:10 -866.584169 6.817952 BFGS: 63 15:54:10 -866.977645 5.842242 BFGS: 64 15:54:10 -867.309868 4.894946 BFGS: 65 15:54:10 -867.583868 3.984990 BFGS: 66 15:54:10 -867.802056 3.090012 BFGS: 67 15:54:10 -867.966855 2.219637 BFGS: 68 15:54:10 -868.080119 1.374527 BFGS: 69 15:54:10 -868.143510 0.554237 BFGS: 70 15:54:10 -868.160093 0.099102 BFGS: 71 15:54:10 -868.161365 0.092006 BFGS: 72 15:54:10 -868.164380 0.122775 BFGS: 73 15:54:10 -868.164866 0.064352 BFGS: 74 15:54:10 -868.164985 0.048359 BFGS: 75 15:54:10 -868.165011 0.033443 BFGS: 76 15:54:10 -868.165029 0.015802 BFGS: 77 15:54:10 -868.165032 0.009401 BFGS: 78 15:54:10 -868.165032 0.004495 BFGS: 79 15:54:10 -868.165032 0.001657 BFGS: 80 15:54:10 -868.165033 0.001067 BFGS: 81 15:54:10 -868.165033 0.001476 BFGS: 82 15:54:10 -868.165033 0.001201 BFGS: 83 15:54:10 -868.165033 0.000726 BFGS: 84 15:54:10 -868.165033 0.000291 BFGS: 85 15:54:10 -868.165033 0.000119 BFGS: 86 15:54:10 -868.165033 0.000017 BFGS: 87 15:54:10 -868.165033 0.000003 BFGS: 88 15:54:10 -868.165033 0.000000 BFGS: 89 15:54:10 -868.165033 0.000000 BFGS: 90 15:54:10 -868.165033 0.000000 BFGS: 91 15:54:10 -868.165033 0.000000 Minimization converged after 91 steps. Maximum force component: 2.113556393290096e-09 eV/Angstrom Maximum stress component: 8.429360428755335e-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 3.43889744e-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 5.95193787e-33] [9.24889493e-01 2.42059348e-01 0.00000000e+00] [4.01361213e-01 4.01361213e-01 4.06715755e-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 0.00000000e+00] [1.24592009e-01 4.39035344e-01 8.66337623e-33] [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 1.98397929e-33] [4.39035344e-01 1.24592009e-01 0.00000000e+00] [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([[10.482605158342306, -7.063480631826877e-35, 6.20442262729581e-32], [1.1009432935041894e-34, 10.482605158342308, 2.2106213934981166e-18], [-1.6147579480546458e-31, 1.3409284898524923e-18, 5.824445709740607]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 9.81823521e-11 3.52982512e-10 7.42950393e-29] [-9.81823521e-11 -3.52982512e-10 -7.43668311e-29] [-3.52982512e-10 9.81823521e-11 2.09654045e-29] [ 3.52982512e-10 -9.81823521e-11 -2.08128469e-29] [-9.81823521e-11 3.52982512e-10 7.43668311e-29] [ 9.81823521e-11 -3.52982512e-10 -7.43668311e-29] [ 3.52982512e-10 9.81823521e-11 2.05615755e-29] [-3.52982512e-10 -9.81823521e-11 -2.05615755e-29] [-1.14852283e-10 -1.14852283e-10 -2.42205931e-29] [ 1.14852283e-10 1.14852283e-10 2.45077604e-29] [ 1.14852283e-10 -1.14852283e-10 -2.45077604e-29] [-1.14852283e-10 1.14852283e-10 2.42205931e-29] [-2.11355639e-09 8.28674598e-10 1.74754822e-28] [ 2.11355639e-09 -8.28674598e-10 -1.74467654e-28] [-8.28674598e-10 -2.11355639e-09 -4.45716776e-28] [ 8.28674598e-10 2.11355639e-09 4.45716776e-28] [ 2.11355639e-09 8.28674598e-10 1.74754822e-28] [-2.11355639e-09 -8.28674598e-10 -1.74754822e-28] [ 8.28674598e-10 -2.11355639e-09 -4.45142442e-28] [-8.28674598e-10 2.11355639e-09 4.45716776e-28] [ 2.61865431e-10 2.61865431e-10 -1.75204508e-09] [-2.61865431e-10 -2.61865431e-10 -1.75204508e-09] [-2.61865431e-10 2.61865431e-10 -1.75204508e-09] [ 2.61865431e-10 -2.61865431e-10 -1.75204508e-09] [-2.61865431e-10 2.61865431e-10 1.75204508e-09] [ 2.61865431e-10 -2.61865431e-10 1.75204508e-09] [ 2.61865431e-10 2.61865431e-10 1.75204508e-09] [-2.61865431e-10 -2.61865431e-10 1.75204508e-09]] stress = [ 1.81513776e-12 1.81513776e-12 8.42936043e-11 -9.99664437e-27 -6.71147349e-43 8.28095783e-59] energy per atom = -28.93883442110258 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0