element(s): ['C'] AFLOW prototype label: A_hR10_166_5c Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.520284', '12.343259', '0.02482583', '0.10867917', '0.15836583', '0.37486231', '0.42531454'] model name: MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.52482583] [0. 0. 0.60867917] [0. 0. 0.65836583] [0. 0. 0.87486231] [0. 0. 0.92531454]] spacegroup = 166 cell = [[2.5203, 0, 0], [-1.26015, 2.1826438251579, 0], [0, 0, 31.1085]] ========================================= Step Time Energy fmax BFGS: 0 15:45:24 -220.312605 0.5600 BFGS: 1 15:45:24 -220.342678 0.2993 BFGS: 2 15:45:24 -220.349444 0.2889 BFGS: 3 15:45:24 -220.351634 0.2741 BFGS: 4 15:45:24 -220.355682 0.2494 BFGS: 5 15:45:24 -220.361918 0.1943 BFGS: 6 15:45:24 -220.365088 0.1659 BFGS: 7 15:45:24 -220.370074 0.1202 BFGS: 8 15:45:24 -220.375337 0.1428 BFGS: 9 15:45:24 -220.379062 0.0860 BFGS: 10 15:45:24 -220.379882 0.0365 BFGS: 11 15:45:24 -220.379944 0.0088 BFGS: 12 15:45:24 -220.379948 0.0086 BFGS: 13 15:45:24 -220.379952 0.0081 BFGS: 14 15:45:24 -220.379966 0.0077 BFGS: 15 15:45:25 -220.379982 0.0091 BFGS: 16 15:45:25 -220.379994 0.0057 BFGS: 17 15:45:25 -220.379997 0.0015 BFGS: 18 15:45:25 -220.379997 0.0001 BFGS: 19 15:45:25 -220.379997 0.0000 BFGS: 20 15:45:25 -220.379997 0.0000 BFGS: 21 15:45:25 -220.379997 0.0000 BFGS: 22 15:45:25 -220.379997 0.0000 Minimization converged after 22 steps. Maximum force component: 4.826248412065298e-10 eV/Angstrom Maximum stress component: 7.410330803407796e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 0.00000000e+00 5.24999998e-01] [0.00000000e+00 1.01731947e-16 4.75000002e-01] [6.66666667e-01 3.33333333e-01 8.58333331e-01] [6.66666667e-01 3.33333333e-01 8.08333335e-01] [3.33333333e-01 6.66666667e-01 1.91666665e-01] [3.33333333e-01 6.66666667e-01 1.41666669e-01] [7.38768470e-18 0.00000000e+00 6.08333337e-01] [0.00000000e+00 1.01731947e-16 3.91666663e-01] [6.66666667e-01 3.33333333e-01 9.41666671e-01] [6.66666667e-01 3.33333333e-01 7.24999996e-01] [3.33333333e-01 6.66666667e-01 2.75000004e-01] [3.33333333e-01 6.66666667e-01 5.83333294e-02] [1.17652012e-17 0.00000000e+00 6.58333334e-01] [0.00000000e+00 1.01731947e-16 3.41666666e-01] [6.66666667e-01 3.33333333e-01 9.91666667e-01] [6.66666667e-01 3.33333333e-01 6.75000000e-01] [3.33333333e-01 6.66666667e-01 3.25000000e-01] [3.33333333e-01 6.66666667e-01 8.33333305e-03] [0.00000000e+00 0.00000000e+00 8.75000002e-01] [0.00000000e+00 0.00000000e+00 1.24999998e-01] [6.66666667e-01 3.33333333e-01 2.08333335e-01] [6.66666667e-01 3.33333333e-01 4.58333331e-01] [3.33333333e-01 6.66666667e-01 5.41666669e-01] [3.33333333e-01 6.66666667e-01 7.91666665e-01] [0.00000000e+00 0.00000000e+00 9.25000000e-01] [0.00000000e+00 0.00000000e+00 7.49999998e-02] [6.66666667e-01 3.33333333e-01 2.58333334e-01] [6.66666667e-01 3.33333333e-01 4.08333333e-01] [3.33333333e-01 6.66666667e-01 5.91666667e-01] [3.33333333e-01 6.66666667e-01 7.41666666e-01]] cellpar = Cell([[2.522251925537274, -5.425266649883851e-19, 9.500407269016266e-18], [-1.2611259627686366, 2.184334242259495, -9.493412619611839e-18], [-1.0482557588696586e-16, -6.767623107218529e-17, 30.89115407102135]]) forces = [[-1.63845036e-27 -1.05733279e-27 4.82624841e-10] [ 1.63817401e-27 1.05694988e-27 -4.82624841e-10] [-1.63850562e-27 -1.05733279e-27 4.82624841e-10] [ 1.63795293e-27 1.05771571e-27 -4.82624841e-10] [-1.63861616e-27 -1.05733279e-27 4.82624841e-10] [ 1.63820164e-27 1.05709347e-27 -4.82624841e-10] [-5.62032158e-28 -3.64868916e-28 1.66065582e-10] [ 5.62971741e-28 3.64390267e-28 -1.66065582e-10] [-5.62529584e-28 -3.65156105e-28 1.66065582e-10] [ 5.62419045e-28 3.64198808e-28 -1.66065582e-10] [-5.62197967e-28 -3.64581727e-28 1.66065582e-10] [ 5.62529584e-28 3.64581727e-28 -1.66065582e-10] [-1.62033013e-27 -1.04526436e-27 4.77203536e-10] [ 1.61966689e-27 1.04507290e-27 -4.77203536e-10] [-1.61977743e-27 -1.04545582e-27 4.77203536e-10] [ 1.62010905e-27 1.04488144e-27 -4.77203536e-10] [-1.61955635e-27 -1.04545582e-27 4.77203536e-10] [ 1.61944581e-27 1.04526436e-27 -4.77203536e-10] [ 3.71213103e-30 2.59369992e-30 -1.11836280e-12] [-3.51868739e-30 -2.83302435e-30 1.11836280e-12] [ 3.79503544e-30 2.45010527e-30 -1.11836280e-12] [-3.62922661e-30 -2.73729458e-30 1.11836280e-12] [ 3.57395700e-30 2.54583504e-30 -1.11836280e-12] [-3.57395700e-30 -2.83302435e-30 1.11836280e-12] [-9.19283114e-29 -6.06637766e-29 2.72533208e-11] [ 9.15414242e-29 5.98022087e-29 -2.72533208e-11] [-9.21493899e-29 -6.02808575e-29 2.72533208e-11] [ 9.15966938e-29 5.97064789e-29 -2.72533208e-11] [-9.22046595e-29 -6.05680468e-29 2.72533208e-11] [ 9.15966938e-29 5.97064789e-29 -2.72533208e-11]] stress = [-8.77478938e-12 -8.77478938e-12 -7.41033080e-11 -1.44857134e-26 2.50273299e-26 -3.15899822e-28] energy per atom = -7.345999913709061 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0