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_001 ==== 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 11:24:21 -232.128401 1.425487 BFGS: 1 11:24:22 -232.212178 1.408653 BFGS: 2 11:24:22 -232.405882 1.366206 BFGS: 3 11:24:22 -232.586141 1.322512 BFGS: 4 11:24:22 -232.754891 1.277666 BFGS: 5 11:24:22 -232.913495 1.231741 BFGS: 6 11:24:23 -233.062933 1.184794 BFGS: 7 11:24:23 -233.203904 1.136871 BFGS: 8 11:24:23 -233.336911 1.088012 BFGS: 9 11:24:23 -233.462313 1.038252 BFGS: 10 11:24:24 -233.580360 0.987626 BFGS: 11 11:24:24 -233.691224 0.936164 BFGS: 12 11:24:24 -233.795020 0.883897 BFGS: 13 11:24:24 -233.891820 0.830858 BFGS: 14 11:24:25 -233.981671 0.777078 BFGS: 15 11:24:25 -234.064596 0.722590 BFGS: 16 11:24:25 -234.140609 0.667430 BFGS: 17 11:24:25 -234.209719 0.611636 BFGS: 18 11:24:25 -234.271931 0.555252 BFGS: 19 11:24:26 -234.327256 0.498324 BFGS: 20 11:24:26 -234.375710 0.440909 BFGS: 21 11:24:26 -234.417325 0.383076 BFGS: 22 11:24:26 -234.452149 0.324914 BFGS: 23 11:24:26 -234.480266 0.266544 BFGS: 24 11:24:26 -234.501817 0.208152 BFGS: 25 11:24:26 -234.517064 0.151700 BFGS: 26 11:24:27 -234.526591 0.134544 BFGS: 27 11:24:27 -234.531328 0.110371 BFGS: 28 11:24:27 -234.536359 0.111780 BFGS: 29 11:24:27 -234.542101 0.096391 BFGS: 30 11:24:27 -234.544343 0.086800 BFGS: 31 11:24:27 -234.545063 0.102229 BFGS: 32 11:24:27 -234.545687 0.110717 BFGS: 33 11:24:27 -234.547232 0.120127 BFGS: 34 11:24:28 -234.550072 0.121688 BFGS: 35 11:24:28 -234.554092 0.106181 BFGS: 36 11:24:28 -234.557406 0.083035 BFGS: 37 11:24:28 -234.560434 0.064884 BFGS: 38 11:24:28 -234.563246 0.065933 BFGS: 39 11:24:28 -234.565977 0.062002 BFGS: 40 11:24:28 -234.568833 0.054674 BFGS: 41 11:24:28 -234.571967 0.044617 BFGS: 42 11:24:28 -234.574686 0.041840 BFGS: 43 11:24:28 -234.575933 0.035028 BFGS: 44 11:24:28 -234.576428 0.020114 BFGS: 45 11:24:28 -234.576564 0.009945 BFGS: 46 11:24:28 -234.576643 0.005199 BFGS: 47 11:24:28 -234.576669 0.002208 BFGS: 48 11:24:28 -234.576673 0.001902 BFGS: 49 11:24:28 -234.576673 0.001716 BFGS: 50 11:24:29 -234.576674 0.001328 BFGS: 51 11:24:29 -234.576674 0.000636 BFGS: 52 11:24:29 -234.576675 0.000296 BFGS: 53 11:24:29 -234.576675 0.000164 BFGS: 54 11:24:29 -234.576675 0.000111 BFGS: 55 11:24:29 -234.576675 0.000089 BFGS: 56 11:24:29 -234.576675 0.000075 BFGS: 57 11:24:29 -234.576675 0.000041 BFGS: 58 11:24:29 -234.576675 0.000010 BFGS: 59 11:24:29 -234.576675 0.000002 BFGS: 60 11:24:29 -234.576675 0.000000 BFGS: 61 11:24:29 -234.576675 0.000000 BFGS: 62 11:24:29 -234.576675 0.000000 Minimization converged after 62 steps. Maximum force component: 4.79747253680604e-09 eV/Angstrom Maximum stress component: 2.1565772534772065e-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 3.55141307e-33 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([[4.963185781685491, -1.129277789700171e-17, 1.594484501687747e-17], [-2.481592890842746, 4.298244970641366, 5.04612203526062e-16], [1.3847809980159115e-15, 3.667649536349352e-15, 26.381197883010216]]) forces = [[-6.79733199e-33 5.88666218e-32 6.99826642e-48] [-8.49666499e-33 3.23766420e-32 -4.33564493e-31] [-6.39732106e-48 4.70932975e-32 5.61608295e-48] [ 9.04838397e-10 -5.22408692e-10 -4.79747254e-09] [-4.86351273e-25 1.04481738e-09 -4.79747254e-09] [-9.04838397e-10 -5.22408692e-10 -4.79747254e-09] [-9.04838397e-10 5.22408692e-10 4.79747254e-09] [ 9.04838397e-10 5.22408692e-10 4.79747254e-09] [ 6.14646618e-25 -1.04481738e-09 4.79747254e-09] [ 9.04838397e-10 -5.22408692e-10 -4.79747254e-09] [-5.11249042e-25 1.04481738e-09 -4.79747254e-09] [-9.04838397e-10 -5.22408692e-10 -4.79747254e-09] [-9.04838397e-10 5.22408692e-10 4.79747254e-09] [ 9.04838397e-10 5.22408692e-10 4.79747254e-09] [ 3.58055927e-25 -1.04481738e-09 4.79747254e-09] [ 9.04838397e-10 -5.22408692e-10 -4.79747254e-09] [-2.54658351e-25 1.04481738e-09 -4.79747254e-09] [-9.04838397e-10 -5.22408692e-10 -4.79747254e-09] [-9.04838397e-10 5.22408692e-10 4.79747254e-09] [ 9.04838397e-10 5.22408692e-10 4.79747254e-09] [ 3.82953696e-25 -1.04481738e-09 4.79747254e-09] [ 4.46985504e-26 1.18385755e-25 8.51542368e-10] [-4.46984995e-26 -1.18385797e-25 -8.51542368e-10] [ 4.46985029e-26 1.18385791e-25 8.51542368e-10] [-4.46985504e-26 -1.18385755e-25 -8.51542368e-10] [ 4.46985504e-26 1.18385755e-25 8.51542368e-10] [-4.46985029e-26 -1.18385791e-25 -8.51542368e-10] [ 8.25998168e-26 2.18769019e-25 1.57359331e-09] [-8.25998164e-26 -2.18769019e-25 -1.57359331e-09] [ 8.25998100e-26 2.18769019e-25 1.57359331e-09] [-8.25998168e-26 -2.18769019e-25 -1.57359331e-09] [ 8.25998092e-26 2.18769019e-25 1.57359331e-09] [-8.25998100e-26 -2.18769019e-25 -1.57359331e-09] [ 3.50322968e-26 9.27837392e-26 6.67388922e-10] [-3.50321744e-26 -9.27837628e-26 -6.67388922e-10] [ 3.50323171e-26 9.27837275e-26 6.67388922e-10] [-3.50322424e-26 -9.27837392e-26 -6.67388922e-10] [ 3.50322696e-26 9.27837392e-26 6.67388922e-10] [-3.50322560e-26 -9.27837157e-26 -6.67388922e-10]] stress = [ 1.63907262e-10 1.63907262e-10 -2.15657725e-10 1.15806285e-25 -2.03416759e-25 3.26853044e-26] energy per atom = -6.01478653658973 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0