element(s): ['Ca', 'Cd'] AFLOW prototype label: AB2_oI12_74_e_h Parameter names: ['a', 'b/a', 'c/a', 'z1', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.997', '1.479968', '1.7196118', '0.53373778', '0.96195096', '0.83474468'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Cd'] representative atom coordinates = [[0. 0.25 0.53373778] [0. 0.96195096 0.83474468]] spacegroup = 74 cell = [[4.997, 0, 0], [0, 7.3954, 0], [0, 0, 8.5929]] ========================================= Step Time Energy fmax BFGS: 0 13:35:22 -5.369534 0.5580 BFGS: 1 13:35:22 -5.381846 0.5576 BFGS: 2 13:35:22 -5.458791 0.5544 BFGS: 3 13:35:22 -5.535141 0.5501 BFGS: 4 13:35:22 -5.610737 0.5445 BFGS: 5 13:35:22 -5.685393 0.5380 BFGS: 6 13:35:22 -5.758948 0.5299 BFGS: 7 13:35:22 -5.831120 0.5198 BFGS: 8 13:35:22 -5.901659 0.5078 BFGS: 9 13:35:22 -5.970345 0.4942 BFGS: 10 13:35:22 -6.036913 0.4787 BFGS: 11 13:35:22 -6.101057 0.4604 BFGS: 12 13:35:22 -6.162438 0.4395 BFGS: 13 13:35:22 -6.220673 0.4159 BFGS: 14 13:35:22 -6.275430 0.3895 BFGS: 15 13:35:22 -6.326310 0.3599 BFGS: 16 13:35:22 -6.372872 0.3268 BFGS: 17 13:35:22 -6.414658 0.2902 BFGS: 18 13:35:22 -6.451196 0.2493 BFGS: 19 13:35:22 -6.481950 0.2040 BFGS: 20 13:35:22 -6.506402 0.1542 BFGS: 21 13:35:22 -6.524044 0.1088 BFGS: 22 13:35:23 -6.534440 0.1176 BFGS: 23 13:35:23 -6.537706 0.1212 BFGS: 24 13:35:23 -6.538760 0.1173 BFGS: 25 13:35:23 -6.550888 0.0666 BFGS: 26 13:35:23 -6.554613 0.0817 BFGS: 27 13:35:23 -6.557191 0.0877 BFGS: 28 13:35:23 -6.558773 0.0864 BFGS: 29 13:35:23 -6.563668 0.0768 BFGS: 30 13:35:23 -6.569374 0.0992 BFGS: 31 13:35:23 -6.573795 0.0955 BFGS: 32 13:35:23 -6.575587 0.0703 BFGS: 33 13:35:23 -6.575988 0.0685 BFGS: 34 13:35:23 -6.576217 0.0718 BFGS: 35 13:35:23 -6.577185 0.0780 BFGS: 36 13:35:23 -6.578491 0.0769 BFGS: 37 13:35:23 -6.580039 0.0644 BFGS: 38 13:35:23 -6.580961 0.0471 BFGS: 39 13:35:23 -6.581439 0.0429 BFGS: 40 13:35:23 -6.582031 0.0387 BFGS: 41 13:35:23 -6.583134 0.0421 BFGS: 42 13:35:23 -6.584584 0.0351 BFGS: 43 13:35:23 -6.585537 0.0175 BFGS: 44 13:35:23 -6.585791 0.0053 BFGS: 45 13:35:23 -6.585816 0.0028 BFGS: 46 13:35:23 -6.585817 0.0027 BFGS: 47 13:35:23 -6.585818 0.0027 BFGS: 48 13:35:23 -6.585819 0.0028 BFGS: 49 13:35:23 -6.585821 0.0026 BFGS: 50 13:35:23 -6.585825 0.0023 BFGS: 51 13:35:23 -6.585834 0.0019 BFGS: 52 13:35:23 -6.585840 0.0010 BFGS: 53 13:35:23 -6.585842 0.0003 BFGS: 54 13:35:23 -6.585842 0.0000 BFGS: 55 13:35:23 -6.585842 0.0000 BFGS: 56 13:35:23 -6.585842 0.0000 BFGS: 57 13:35:23 -6.585842 0.0000 BFGS: 58 13:35:23 -6.585842 0.0000 Minimization converged after 58 steps. Maximum force component: 1.545660360684963e-09 eV/Angstrom Maximum stress component: 6.460861743279433e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd'] basis = [[3.34788805e-35 2.50000000e-01 5.52292720e-01] [7.28806440e-35 7.50000000e-01 4.47707280e-01] [5.00000000e-01 7.50000000e-01 5.22927205e-02] [5.00000000e-01 2.50000000e-01 9.47707280e-01] [0.00000000e+00 9.46007579e-01 8.37868258e-01] [0.00000000e+00 5.53992421e-01 8.37868258e-01] [0.00000000e+00 4.46007579e-01 1.62131742e-01] [2.80361358e-36 5.39924209e-02 1.62131742e-01] [5.00000000e-01 4.46007579e-01 3.37868258e-01] [5.00000000e-01 5.39924209e-02 3.37868258e-01] [5.00000000e-01 9.46007579e-01 6.62131742e-01] [5.00000000e-01 5.53992421e-01 6.62131742e-01]] cellpar = Cell([[4.49972412314752, 9.81332584819286e-37, 2.45172373023352e-84], [-2.35655465791567e-36, 6.829522097127431, 7.10523350473691e-49], [8.794084763338547e-100, -1.9388369483257094e-47, 7.809506507889703]]) forces = [[-6.49961507e-34 1.68360718e-31 -2.32921786e-10] [-2.16653836e-34 -1.68360718e-31 2.32921786e-10] [-4.33307672e-34 4.20901796e-32 -2.32921786e-10] [ 2.90467788e-68 -8.41803591e-32 2.32921786e-10] [ 3.46646137e-33 -7.97817321e-10 1.54566036e-09] [ 2.16653836e-33 7.97817321e-10 1.54566036e-09] [-3.46646137e-33 -7.97817321e-10 -1.54566036e-09] [-2.75290144e-46 7.97817321e-10 -1.54566036e-09] [ 3.46646137e-33 -7.97817321e-10 1.54566036e-09] [ 3.46646137e-33 7.97817321e-10 1.54566036e-09] [-6.93292274e-33 -7.97817321e-10 -1.54566036e-09] [-2.75290144e-46 7.97817321e-10 -1.54566036e-09]] stress = [-6.46086174e-11 1.87278472e-12 -5.38522527e-11 1.92740385e-58 -5.90429024e-95 -2.37820891e-47] energy per atom = -0.5488201464941155 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0