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 17:31:28 -132.850262 1.379289 BFGS: 1 17:31:28 -132.943115 1.351342 BFGS: 2 17:31:28 -133.161706 1.277724 BFGS: 3 17:31:29 -133.359771 1.200695 BFGS: 4 17:31:29 -133.539478 1.120671 BFGS: 5 17:31:29 -133.702421 1.037945 BFGS: 6 17:31:29 -133.849757 0.952730 BFGS: 7 17:31:29 -133.982317 0.865176 BFGS: 8 17:31:29 -134.100698 0.775377 BFGS: 9 17:31:29 -134.205270 0.685574 BFGS: 10 17:31:29 -134.296288 0.595649 BFGS: 11 17:31:29 -134.373933 0.502543 BFGS: 12 17:31:29 -134.438344 0.406196 BFGS: 13 17:31:29 -134.489653 0.306509 BFGS: 14 17:31:29 -134.528047 0.251708 BFGS: 15 17:31:29 -134.553899 0.221286 BFGS: 16 17:31:29 -134.568138 0.179069 BFGS: 17 17:31:29 -134.573892 0.158261 BFGS: 18 17:31:30 -134.583529 0.082919 BFGS: 19 17:31:30 -134.585203 0.053283 BFGS: 20 17:31:30 -134.585885 0.047655 BFGS: 21 17:31:30 -134.586399 0.033902 BFGS: 22 17:31:30 -134.586854 0.019055 BFGS: 23 17:31:30 -134.586981 0.009999 BFGS: 24 17:31:30 -134.587002 0.013603 BFGS: 25 17:31:30 -134.587009 0.014577 BFGS: 26 17:31:30 -134.587024 0.015285 BFGS: 27 17:31:30 -134.587047 0.014898 BFGS: 28 17:31:30 -134.587086 0.015610 BFGS: 29 17:31:31 -134.587140 0.018739 BFGS: 30 17:31:31 -134.587205 0.015601 BFGS: 31 17:31:31 -134.587253 0.006916 BFGS: 32 17:31:31 -134.587273 0.006254 BFGS: 33 17:31:31 -134.587279 0.005563 BFGS: 34 17:31:31 -134.587284 0.004546 BFGS: 35 17:31:31 -134.587289 0.002756 BFGS: 36 17:31:31 -134.587293 0.001369 BFGS: 37 17:31:31 -134.587295 0.000394 BFGS: 38 17:31:31 -134.587295 0.000116 BFGS: 39 17:31:31 -134.587295 0.000025 BFGS: 40 17:31:32 -134.587295 0.000004 BFGS: 41 17:31:32 -134.587295 0.000001 BFGS: 42 17:31:32 -134.587295 0.000000 BFGS: 43 17:31:32 -134.587295 0.000000 Minimization converged after 43 steps. Maximum force component: 3.1747288485157277e-09 eV/Angstrom Maximum stress component: 7.580234328237594e-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 2.52384659e-52] [9.99999997e-01 5.00000003e-01 0.00000000e+00] [4.99999997e-01 5.00000003e-01 0.00000000e+00] [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([[4.880701626838961, -1.3401674717516e-17, -6.585893496063552e-36], [-2.4403508134194807, 4.226811597134576, -1.3090981706308788e-35], [-2.179752636334463e-35, -6.392056510610629e-35, 15.885066380245116]]) forces = [[ 2.00530974e-32 -3.47329836e-32 2.28831554e-09] [-6.01592922e-32 -3.47329836e-32 2.28831554e-09] [-1.80164547e-32 3.12054149e-32 -2.28831554e-09] [ 6.01592922e-32 3.47329836e-32 -2.28831554e-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] [-5.33816281e-26 -3.17472885e-09 1.38690647e-31] [ 2.74939583e-09 1.58736442e-09 -3.26330933e-32] [-2.74939583e-09 1.58736442e-09 2.09055754e-32] [-4.51271092e-25 3.17472885e-09 -1.23058549e-44] [-2.74939583e-09 -1.58736442e-09 9.86289163e-45] [ 2.74939583e-09 -1.58736442e-09 2.44296330e-45] [ 1.70451328e-31 -5.20994754e-32 -2.56621842e-11] [-1.15305310e-31 6.07827212e-32 -2.56621842e-11] [-1.40371682e-31 3.47329836e-32 2.56621842e-11] [ 1.30345133e-31 -1.21565442e-31 2.56621842e-11] [ 6.01592922e-32 -3.47329836e-32 -1.04615359e-09] [-2.00530974e-31 6.94659671e-32 -1.04615359e-09] [-1.40371682e-31 1.73664918e-31 1.04615359e-09] [-1.43411160e-45 -6.94659671e-32 1.04615359e-09]] stress = [-3.78004008e-11 -3.78004008e-11 -7.58023433e-11 2.44769484e-33 4.23953182e-34 8.28467574e-27] energy per atom = -5.607803951677135 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0