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 13:49:37 -558.859758 173.8551 BFGS: 1 13:49:37 -585.509986 168.1715 BFGS: 2 13:49:37 -603.157466 161.9747 BFGS: 3 13:49:37 -615.092653 157.1278 BFGS: 4 13:49:37 -624.467955 152.1716 BFGS: 5 13:49:37 -634.817084 147.3291 BFGS: 6 13:49:37 -645.077328 142.5834 BFGS: 7 13:49:37 -654.872332 137.9616 BFGS: 8 13:49:37 -664.597429 133.4539 BFGS: 9 13:49:37 -673.719936 129.0680 BFGS: 10 13:49:37 -682.739846 124.8080 BFGS: 11 13:49:37 -691.309547 120.6419 BFGS: 12 13:49:37 -699.646462 116.5845 BFGS: 13 13:49:37 -707.650359 112.6306 BFGS: 14 13:49:38 -715.374188 108.7807 BFGS: 15 13:49:38 -722.807976 105.0439 BFGS: 16 13:49:38 -729.982754 101.3960 BFGS: 17 13:49:38 -736.884829 97.8510 BFGS: 18 13:49:38 -743.527432 94.3938 BFGS: 19 13:49:38 -749.932431 91.0181 BFGS: 20 13:49:38 -756.084251 87.7315 BFGS: 21 13:49:38 -761.994363 84.5358 BFGS: 22 13:49:38 -767.675004 81.4184 BFGS: 23 13:49:38 -773.129928 78.3827 BFGS: 24 13:49:38 -778.367590 75.4264 BFGS: 25 13:49:38 -783.394601 72.5510 BFGS: 26 13:49:38 -788.220391 69.7474 BFGS: 27 13:49:38 -792.846328 67.0176 BFGS: 28 13:49:38 -797.281679 64.3594 BFGS: 29 13:49:38 -801.527960 61.7715 BFGS: 30 13:49:38 -805.592047 59.2519 BFGS: 31 13:49:38 -809.479833 56.7991 BFGS: 32 13:49:38 -813.196789 54.4114 BFGS: 33 13:49:38 -816.748127 52.0871 BFGS: 34 13:49:38 -820.138875 49.8249 BFGS: 35 13:49:38 -823.374346 47.6406 BFGS: 36 13:49:38 -826.472125 45.4971 BFGS: 37 13:49:39 -829.417600 43.4151 BFGS: 38 13:49:39 -832.219144 41.3878 BFGS: 39 13:49:39 -834.886464 39.4137 BFGS: 40 13:49:39 -837.417484 37.4974 BFGS: 41 13:49:39 -839.818412 35.6305 BFGS: 42 13:49:39 -842.092882 33.8187 BFGS: 43 13:49:39 -844.248044 32.0672 BFGS: 44 13:49:39 -846.284945 30.3614 BFGS: 45 13:49:39 -848.206660 28.6988 BFGS: 46 13:49:39 -850.018119 27.0787 BFGS: 47 13:49:39 -851.725114 25.5075 BFGS: 48 13:49:39 -853.330880 23.9869 BFGS: 49 13:49:39 -854.836912 22.5033 BFGS: 50 13:49:39 -856.245135 21.0702 BFGS: 51 13:49:39 -857.558937 19.6829 BFGS: 52 13:49:39 -858.782466 18.3512 BFGS: 53 13:49:39 -859.916499 17.0351 BFGS: 54 13:49:39 -860.965466 15.7582 BFGS: 55 13:49:39 -861.931730 14.5194 BFGS: 56 13:49:39 -862.817708 13.3176 BFGS: 57 13:49:39 -863.625931 12.1516 BFGS: 58 13:49:39 -864.358624 11.0201 BFGS: 59 13:49:39 -865.018282 9.9221 BFGS: 60 13:49:39 -865.607409 8.8561 BFGS: 61 13:49:40 -866.128502 7.8211 BFGS: 62 13:49:40 -866.584169 6.8180 BFGS: 63 13:49:40 -866.977645 5.8422 BFGS: 64 13:49:40 -867.309868 4.8949 BFGS: 65 13:49:40 -867.583868 3.9850 BFGS: 66 13:49:40 -867.802056 3.0900 BFGS: 67 13:49:40 -867.966855 2.2196 BFGS: 68 13:49:40 -868.080119 1.3745 BFGS: 69 13:49:40 -868.143510 0.5542 BFGS: 70 13:49:40 -868.160093 0.0991 BFGS: 71 13:49:40 -868.161365 0.0920 BFGS: 72 13:49:40 -868.164380 0.1228 BFGS: 73 13:49:40 -868.164866 0.0644 BFGS: 74 13:49:40 -868.164985 0.0484 BFGS: 75 13:49:40 -868.165011 0.0334 BFGS: 76 13:49:40 -868.165029 0.0158 BFGS: 77 13:49:40 -868.165032 0.0094 BFGS: 78 13:49:40 -868.165032 0.0045 BFGS: 79 13:49:40 -868.165032 0.0017 BFGS: 80 13:49:40 -868.165033 0.0011 BFGS: 81 13:49:40 -868.165033 0.0015 BFGS: 82 13:49:40 -868.165033 0.0012 BFGS: 83 13:49:40 -868.165033 0.0007 BFGS: 84 13:49:40 -868.165033 0.0003 BFGS: 85 13:49:40 -868.165033 0.0001 BFGS: 86 13:49:40 -868.165033 0.0000 BFGS: 87 13:49:40 -868.165033 0.0000 BFGS: 88 13:49:40 -868.165033 0.0000 BFGS: 89 13:49:40 -868.165033 0.0000 BFGS: 90 13:49:40 -868.165033 0.0000 BFGS: 91 13:49:40 -868.165033 0.0000 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