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 15:52:43 -220.312605 0.559979 BFGS: 1 15:52:43 -220.342678 0.299251 BFGS: 2 15:52:43 -220.349444 0.288917 BFGS: 3 15:52:44 -220.351634 0.274066 BFGS: 4 15:52:44 -220.355682 0.249431 BFGS: 5 15:52:44 -220.361918 0.194332 BFGS: 6 15:52:45 -220.365088 0.165936 BFGS: 7 15:52:45 -220.370074 0.120172 BFGS: 8 15:52:45 -220.375337 0.142786 BFGS: 9 15:52:45 -220.379062 0.086038 BFGS: 10 15:52:45 -220.379882 0.036518 BFGS: 11 15:52:46 -220.379944 0.008790 BFGS: 12 15:52:46 -220.379948 0.008567 BFGS: 13 15:52:47 -220.379952 0.008097 BFGS: 14 15:52:47 -220.379966 0.007679 BFGS: 15 15:52:47 -220.379982 0.009111 BFGS: 16 15:52:48 -220.379994 0.005688 BFGS: 17 15:52:48 -220.379997 0.001516 BFGS: 18 15:52:48 -220.379997 0.000103 BFGS: 19 15:52:49 -220.379997 0.000008 BFGS: 20 15:52:49 -220.379997 0.000001 BFGS: 21 15:52:50 -220.379997 0.000000 BFGS: 22 15:52:50 -220.379997 0.000000 Minimization converged after 22 steps. Maximum force component: 4.828372344734024e-10 eV/Angstrom Maximum stress component: 7.410437492887206e-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, -3.4258491609433613e-19, 9.500407269016262e-18], [-1.2611259627686366, 2.184334242259494, -9.49341261961185e-18], [-1.0482557588696587e-16, -6.76762310721853e-17, 30.89115407102135]]) forces = [[-1.63917109e-27 -1.05794170e-27 4.82837234e-10] [ 1.63933690e-27 1.05664935e-27 -4.82837234e-10] [-1.63977905e-27 -1.05741519e-27 4.82837234e-10] [ 1.63911582e-27 1.05664935e-27 -4.82837234e-10] [-1.63955797e-27 -1.05741519e-27 4.82837234e-10] [ 1.63964088e-27 1.05650575e-27 -4.82837234e-10] [-5.63613341e-28 -3.63584898e-28 1.66069385e-10] [ 5.64642737e-28 3.63824222e-28 -1.66069385e-10] [-5.64200581e-28 -3.63058384e-28 1.66069385e-10] [ 5.63979502e-28 3.63824222e-28 -1.66069385e-10] [-5.63316267e-28 -3.63441303e-28 1.66069385e-10] [ 5.64808546e-28 3.63919952e-28 -1.66069385e-10] [-1.61762422e-27 -1.04649902e-27 4.77155352e-10] [ 1.61762422e-27 1.04649902e-27 -4.77155352e-10] [-1.61696098e-27 -1.04688193e-27 4.77155352e-10] [ 1.61762422e-27 1.04649902e-27 -4.77155352e-10] [-1.61696098e-27 -1.04688193e-27 4.77155352e-10] [ 1.61806638e-27 1.04573318e-27 -4.77155352e-10] [ 3.54166966e-30 3.45792302e-30 -1.14142292e-12] [-4.48125302e-30 -1.92624667e-30 1.14142292e-12] [ 4.75760107e-30 3.26646347e-30 -1.14142292e-12] [-5.31029716e-30 -1.92624667e-30 1.14142292e-12] [ 4.48125302e-30 2.59635507e-30 -1.14142292e-12] [-4.75760107e-30 -2.50062530e-30 1.14142292e-12] [-9.24540524e-29 -5.96177115e-29 2.72128025e-11] [ 9.16250083e-29 5.94262519e-29 -2.72128025e-11] [-9.28962093e-29 -5.94262519e-29 2.72128025e-11] [ 9.14591995e-29 5.96177115e-29 -2.72128025e-11] [-9.23780567e-29 -5.97134412e-29 2.72128025e-11] [ 9.19013563e-29 5.96177115e-29 -2.72128025e-11]] stress = [-8.77596986e-12 -8.77596986e-12 -7.41043749e-11 -1.44859233e-26 2.50276883e-26 -2.86396994e-27] energy per atom = -7.3459999137090595 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0