element(s): ['Fe', 'Nb'] AFLOW prototype label: A2B_hP24_194_fgh_ef Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'x5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.0445', '3.244603', '0.097815402', '0.62358754', '0.34137435', '0.83429576'] model name: MEAM_LAMMPS_SaLee_2008_NbFe__MO_162036141261_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'Nb', 'Nb'] representative atom coordinates = [[0.33333333 0.66666667 0.62358754] [0.5 0. 0. ] [0.83429576 0.66859152 0.25 ] [0. 0. 0.0978154 ] [0.33333333 0.66666667 0.34137435]] spacegroup = 194 cell = [[5.0445, 0, 0], [-2.52225, 4.3686651493906, 0], [0, 0, 16.3674]] ========================================= Step Time Energy fmax BFGS: 0 11:24:31 -132.850262 1.3793 BFGS: 1 11:24:31 -132.943115 1.3513 BFGS: 2 11:24:31 -133.161706 1.2777 BFGS: 3 11:24:31 -133.359771 1.2007 BFGS: 4 11:24:31 -133.539478 1.1207 BFGS: 5 11:24:31 -133.702421 1.0379 BFGS: 6 11:24:31 -133.849757 0.9527 BFGS: 7 11:24:31 -133.982317 0.8652 BFGS: 8 11:24:31 -134.100698 0.7754 BFGS: 9 11:24:31 -134.205270 0.6856 BFGS: 10 11:24:31 -134.296288 0.5956 BFGS: 11 11:24:31 -134.373933 0.5025 BFGS: 12 11:24:31 -134.438344 0.4062 BFGS: 13 11:24:31 -134.489653 0.3065 BFGS: 14 11:24:31 -134.528047 0.2517 BFGS: 15 11:24:31 -134.553899 0.2213 BFGS: 16 11:24:31 -134.568138 0.1791 BFGS: 17 11:24:31 -134.573892 0.1583 BFGS: 18 11:24:31 -134.583529 0.0829 BFGS: 19 11:24:31 -134.585203 0.0533 BFGS: 20 11:24:31 -134.585885 0.0477 BFGS: 21 11:24:31 -134.586399 0.0339 BFGS: 22 11:24:31 -134.586854 0.0191 BFGS: 23 11:24:31 -134.586981 0.0100 BFGS: 24 11:24:31 -134.587002 0.0136 BFGS: 25 11:24:31 -134.587009 0.0146 BFGS: 26 11:24:31 -134.587024 0.0153 BFGS: 27 11:24:31 -134.587047 0.0149 BFGS: 28 11:24:31 -134.587086 0.0156 BFGS: 29 11:24:31 -134.587140 0.0187 BFGS: 30 11:24:31 -134.587205 0.0156 BFGS: 31 11:24:31 -134.587253 0.0069 BFGS: 32 11:24:31 -134.587273 0.0063 BFGS: 33 11:24:31 -134.587279 0.0056 BFGS: 34 11:24:31 -134.587284 0.0045 BFGS: 35 11:24:31 -134.587289 0.0028 BFGS: 36 11:24:31 -134.587293 0.0014 BFGS: 37 11:24:31 -134.587295 0.0004 BFGS: 38 11:24:31 -134.587295 0.0001 BFGS: 39 11:24:31 -134.587295 0.0000 BFGS: 40 11:24:31 -134.587295 0.0000 BFGS: 41 11:24:32 -134.587295 0.0000 BFGS: 42 11:24:32 -134.587295 0.0000 BFGS: 43 11:24:32 -134.587295 0.0000 Minimization converged after 43 steps. Maximum force component: 3.174739518499519e-09 eV/Angstrom Maximum stress component: 7.580231075887559e-11 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', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb'] basis = [[3.33333330e-01 6.66666670e-01 6.25578367e-01] [6.66666663e-01 3.33333337e-01 1.25578367e-01] [6.66666663e-01 3.33333337e-01 3.74421633e-01] [3.33333330e-01 6.66666670e-01 8.74421633e-01] [4.99999997e-01 3.33333345e-09 1.97175515e-54] [9.99999997e-01 5.00000003e-01 3.12194565e-54] [4.99999997e-01 5.00000003e-01 3.94351030e-54] [4.99999997e-01 3.33333345e-09 5.00000000e-01] [9.99999997e-01 5.00000003e-01 5.00000000e-01] [4.99999997e-01 5.00000003e-01 5.00000000e-01] [8.36665918e-01 6.73331846e-01 2.50000000e-01] [3.26668154e-01 1.63334082e-01 2.50000000e-01] [8.36665918e-01 1.63334082e-01 2.50000000e-01] [1.63334075e-01 3.26668161e-01 7.50000000e-01] [6.73331839e-01 8.36665925e-01 7.50000000e-01] [1.63334075e-01 8.36665925e-01 7.50000000e-01] [9.99999997e-01 3.33333345e-09 9.34928359e-02] [9.99999997e-01 3.33333345e-09 5.93492836e-01] [9.99999997e-01 3.33333345e-09 9.06507164e-01] [9.99999997e-01 3.33333345e-09 4.06507164e-01] [3.33333330e-01 6.66666670e-01 3.43658316e-01] [6.66666663e-01 3.33333337e-01 8.43658316e-01] [6.66666663e-01 3.33333337e-01 6.56341684e-01] [3.33333330e-01 6.66666670e-01 1.56341684e-01]] cellpar = Cell([[4.8807016268389605, -1.5736134961367618e-17, 1.650632425138488e-37], [-2.4403508134194802, 4.226811597134577, 3.4355624292921424e-38], [-7.883806201620519e-37, -1.4862648633714844e-35, 15.885066380245116]]) forces = [[ 1.00265487e-31 -1.04198951e-31 2.28831668e-09] [-1.13469411e-46 1.73664918e-32 2.28831668e-09] [-4.01061948e-32 2.14116202e-45 -2.28831668e-09] [ 2.10557523e-31 -1.73664918e-32 -2.28831668e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.71728907e-25 -3.17473952e-09 -4.07913667e-32] [ 2.74940507e-09 1.58736976e-09 -3.22251797e-31] [-2.74940507e-09 1.58736976e-09 3.50805753e-31] [-2.71728907e-25 3.17473952e-09 8.77934938e-47] [-2.74940507e-09 -1.58736976e-09 -1.36880451e-46] [ 2.74940507e-09 -1.58736976e-09 4.90869573e-47] [ 6.01592922e-32 3.47329836e-32 -2.56601268e-11] [-4.76261064e-32 1.30248688e-32 -2.56601268e-11] [-4.01061948e-32 6.94659671e-32 2.56601268e-11] [-3.00796461e-32 -1.73664918e-32 2.56601268e-11] [ 1.35358408e-31 -6.07827212e-32 -1.04615388e-09] [-6.01592922e-32 3.47329836e-32 -1.04615388e-09] [-8.52256640e-32 7.81492130e-32 1.04615388e-09] [ 1.60424779e-31 -1.04198951e-31 1.04615388e-09]] stress = [-3.78004653e-11 -3.78004653e-11 -7.58023108e-11 -2.04665492e-46 -5.86851443e-47 -1.49686903e-26] energy per atom = -5.607803951677138 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0