element(s): ['Fe', 'Nb'] AFLOW prototype label: A7B6_hR13_166_ah_3c Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.0719656', '5.4362837', '0.16844248', '0.35101972', '0.4550955', '0.091917949', '0.59151241'] model name: MEAM_LAMMPS_SaLee_2008_NbFe__MO_162036141261_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Nb', 'Nb', 'Nb'] representative atom coordinates = [[0. 0. 0. ] [0.50013518 0.49986482 0.59178277] [0. 0. 0.16844248] [0. 0. 0.35101972] [0. 0. 0.4550955 ]] spacegroup = 166 cell = [[5.072, 0, 0], [-2.536, 4.3924808479947, 0], [0, 0, 27.5726]] ========================================= Step Time Energy fmax BFGS: 0 15:56:21 -232.128401 1.425487 BFGS: 1 15:56:21 -232.212178 1.408653 BFGS: 2 15:56:21 -232.405882 1.366206 BFGS: 3 15:56:22 -232.586141 1.322512 BFGS: 4 15:56:22 -232.754891 1.277666 BFGS: 5 15:56:22 -232.913495 1.231741 BFGS: 6 15:56:22 -233.062933 1.184794 BFGS: 7 15:56:23 -233.203904 1.136871 BFGS: 8 15:56:23 -233.336911 1.088012 BFGS: 9 15:56:23 -233.462313 1.038252 BFGS: 10 15:56:23 -233.580360 0.987626 BFGS: 11 15:56:23 -233.691224 0.936164 BFGS: 12 15:56:23 -233.795020 0.883897 BFGS: 13 15:56:24 -233.891820 0.830858 BFGS: 14 15:56:24 -233.981671 0.777078 BFGS: 15 15:56:24 -234.064596 0.722590 BFGS: 16 15:56:24 -234.140609 0.667430 BFGS: 17 15:56:24 -234.209719 0.611636 BFGS: 18 15:56:24 -234.271931 0.555252 BFGS: 19 15:56:24 -234.327256 0.498324 BFGS: 20 15:56:25 -234.375710 0.440909 BFGS: 21 15:56:25 -234.417325 0.383076 BFGS: 22 15:56:25 -234.452149 0.324914 BFGS: 23 15:56:25 -234.480266 0.266544 BFGS: 24 15:56:25 -234.501817 0.208152 BFGS: 25 15:56:25 -234.517064 0.151700 BFGS: 26 15:56:26 -234.526591 0.134544 BFGS: 27 15:56:26 -234.531328 0.110371 BFGS: 28 15:56:26 -234.536359 0.111780 BFGS: 29 15:56:26 -234.542101 0.096391 BFGS: 30 15:56:26 -234.544343 0.086800 BFGS: 31 15:56:27 -234.545063 0.102229 BFGS: 32 15:56:27 -234.545687 0.110717 BFGS: 33 15:56:27 -234.547232 0.120127 BFGS: 34 15:56:27 -234.550072 0.121688 BFGS: 35 15:56:28 -234.554092 0.106181 BFGS: 36 15:56:28 -234.557406 0.083035 BFGS: 37 15:56:28 -234.560434 0.064884 BFGS: 38 15:56:28 -234.563246 0.065933 BFGS: 39 15:56:28 -234.565977 0.062002 BFGS: 40 15:56:29 -234.568833 0.054674 BFGS: 41 15:56:29 -234.571967 0.044617 BFGS: 42 15:56:29 -234.574686 0.041840 BFGS: 43 15:56:29 -234.575933 0.035028 BFGS: 44 15:56:30 -234.576428 0.020114 BFGS: 45 15:56:30 -234.576564 0.009945 BFGS: 46 15:56:30 -234.576643 0.005199 BFGS: 47 15:56:30 -234.576669 0.002208 BFGS: 48 15:56:30 -234.576673 0.001902 BFGS: 49 15:56:31 -234.576673 0.001716 BFGS: 50 15:56:31 -234.576674 0.001328 BFGS: 51 15:56:31 -234.576674 0.000636 BFGS: 52 15:56:31 -234.576675 0.000296 BFGS: 53 15:56:31 -234.576675 0.000164 BFGS: 54 15:56:32 -234.576675 0.000111 BFGS: 55 15:56:32 -234.576675 0.000089 BFGS: 56 15:56:32 -234.576675 0.000075 BFGS: 57 15:56:32 -234.576675 0.000041 BFGS: 58 15:56:33 -234.576675 0.000010 BFGS: 59 15:56:33 -234.576675 0.000002 BFGS: 60 15:56:33 -234.576675 0.000000 BFGS: 61 15:56:33 -234.576675 0.000000 BFGS: 62 15:56:34 -234.576675 0.000000 Minimization converged after 62 steps. Maximum force component: 4.797484716950084e-09 eV/Angstrom Maximum stress component: 2.1565777190375957e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', '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] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [5.01705148e-01 4.98294852e-01 5.91539991e-01] [5.01705148e-01 3.41029529e-03 5.91539991e-01] [9.96589705e-01 4.98294852e-01 5.91539991e-01] [4.98294852e-01 5.01705148e-01 4.08460009e-01] [3.41029529e-03 5.01705148e-01 4.08460009e-01] [4.98294852e-01 9.96589705e-01 4.08460009e-01] [1.68371814e-01 8.31628186e-01 9.24873324e-01] [1.68371814e-01 3.36743629e-01 9.24873324e-01] [6.63256371e-01 8.31628186e-01 9.24873324e-01] [1.64961519e-01 8.35038481e-01 7.41793342e-01] [6.70076962e-01 8.35038481e-01 7.41793342e-01] [1.64961519e-01 3.29923038e-01 7.41793342e-01] [8.35038481e-01 1.64961519e-01 2.58206658e-01] [8.35038481e-01 6.70076962e-01 2.58206658e-01] [3.29923038e-01 1.64961519e-01 2.58206658e-01] [8.31628186e-01 1.68371814e-01 7.51266757e-02] [3.36743629e-01 1.68371814e-01 7.51266757e-02] [8.31628186e-01 6.63256371e-01 7.51266757e-02] [0.00000000e+00 0.00000000e+00 1.66488107e-01] [1.00000000e+00 1.00000000e+00 8.33511893e-01] [6.66666667e-01 3.33333333e-01 4.99821441e-01] [6.66666667e-01 3.33333333e-01 1.66845226e-01] [3.33333333e-01 6.66666667e-01 8.33154774e-01] [3.33333333e-01 6.66666667e-01 5.00178559e-01] [1.00000000e+00 0.00000000e+00 3.50641498e-01] [1.00000000e+00 3.54888446e-17 6.49358502e-01] [6.66666667e-01 3.33333333e-01 6.83974831e-01] [6.66666667e-01 3.33333333e-01 9.82691836e-01] [3.33333333e-01 6.66666667e-01 1.73081644e-02] [3.33333333e-01 6.66666667e-01 3.16025169e-01] [1.00000000e+00 0.00000000e+00 4.55130914e-01] [1.00000000e+00 4.60111286e-17 5.44869086e-01] [6.66666667e-01 3.33333333e-01 7.88464248e-01] [6.66666667e-01 3.33333333e-01 8.78202419e-01] [3.33333333e-01 6.66666667e-01 1.21797581e-01] [3.33333333e-01 6.66666667e-01 2.11535752e-01]] cellpar = Cell([[4.963185781685495, -1.9269741014634798e-17, 1.594484501687503e-17], [-2.481592890842748, 4.298244970641364, 5.046122035260479e-16], [1.3847809980158768e-15, 3.667649536349244e-15, 26.38119788301021]]) forces = [[-5.43786560e-32 -9.41865950e-32 -1.14068640e-47] [ 2.17514624e-31 -9.41865950e-32 -1.05333734e-47] [-5.43786560e-32 -9.41865950e-32 -1.14068640e-47] [ 9.04837591e-10 -5.22408227e-10 -4.79748472e-09] [-3.25645276e-25 1.04481645e-09 -4.79748472e-09] [-9.04837591e-10 -5.22408227e-10 -4.79748472e-09] [-9.04837591e-10 5.22408227e-10 4.79748472e-09] [ 9.04837591e-10 5.22408227e-10 4.79748472e-09] [ 4.53940622e-25 -1.04481645e-09 4.79748472e-09] [ 9.04837591e-10 -5.22408227e-10 -4.79748472e-09] [-3.25645276e-25 1.04481645e-09 -4.79748472e-09] [-9.04837591e-10 -5.22408227e-10 -4.79748472e-09] [-9.04837591e-10 5.22408227e-10 4.79748472e-09] [ 9.04837591e-10 5.22408227e-10 4.79748472e-09] [ 4.53940622e-25 -1.04481645e-09 4.79748472e-09] [ 9.04837591e-10 -5.22408227e-10 -4.79748472e-09] [-5.82235967e-25 1.04481645e-09 -4.79748472e-09] [-9.04837591e-10 -5.22408227e-10 -4.79748472e-09] [-9.04837591e-10 5.22408227e-10 4.79748472e-09] [ 9.04837591e-10 5.22408227e-10 4.79748472e-09] [ 4.53940622e-25 -1.04481645e-09 4.79748472e-09] [ 4.46984038e-26 1.18385564e-25 8.51540740e-10] [-4.46985669e-26 -1.18385470e-25 -8.51540740e-10] [ 4.46985941e-26 1.18385470e-25 8.51540740e-10] [-4.46983222e-26 -1.18385588e-25 -8.51540740e-10] [ 4.46983630e-26 1.18385588e-25 8.51540740e-10] [-4.46984854e-26 -1.18385517e-25 -8.51540740e-10] [ 8.26004462e-26 2.18771093e-25 1.57360789e-09] [-8.26004938e-26 -2.18771057e-25 -1.57360789e-09] [ 8.26004054e-26 2.18771104e-25 1.57360789e-09] [-8.26004734e-26 -2.18771093e-25 -1.57360789e-09] [ 8.26004462e-26 2.18771046e-25 1.57360789e-09] [-8.26004258e-26 -2.18771069e-25 -1.57360789e-09] [ 3.50313634e-26 9.27829179e-26 6.67380981e-10] [-3.50311186e-26 -9.27830592e-26 -6.67380981e-10] [ 3.50312274e-26 9.27829179e-26 6.67380981e-10] [-3.50311458e-26 -9.27831063e-26 -6.67380981e-10] [ 3.50312682e-26 9.27829179e-26 6.67380981e-10] [-3.50312002e-26 -9.27830121e-26 -6.67380981e-10]] stress = [ 1.63907722e-10 1.63907722e-10 -2.15657772e-10 1.15806251e-25 -2.03416825e-25 4.60059875e-26] energy per atom = -6.014786536589732 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0